Molecule SMILES: CC12C3C4C(N13)C24C=O
Rotational constants A, B, C (GHz): 3.18386, 1.55622, 1.22673
Dipole moment mu (Debye): 2.5876
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1013.2784
Zero-point vibrational energy (Hartree): 0.122412
Internal energy at 0 K (Hartree): -400.641785
Internal energy at 298.15 K (Hartree): -400.634054
Enthalpy at 298.15 K (Hartree): -400.63311
Free energy at 298.15 K (Hartree): -400.67408
Heat capacity at 298.15 K (cal/mol K): 29.012
Atomization energy at 0 K (kcal/mol): -1608.9519012701
Atomization energy at 298.15 K (kcal/mol): -1618.3218656581
Atomization enthalpy at 298.15 K (kcal/mol): -1627.211785661
Atomization free energy at 298.15 K (kcal/mol): -1499.7107419871