Molecule SMILES: CC12C3C4C(N13)C24CO
Rotational constants A, B, C (GHz): 3.12349, 1.47662, 1.17981
Dipole moment mu (Debye): 2.8885
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1076.3296
Zero-point vibrational energy (Hartree): 0.146119
Internal energy at 0 K (Hartree): -401.821148
Internal energy at 298.15 K (Hartree): -401.812792
Enthalpy at 298.15 K (Hartree): -401.811847
Free energy at 298.15 K (Hartree): -401.854113
Heat capacity at 298.15 K (cal/mol K): 31.549
Atomization energy at 0 K (kcal/mol): -1721.161178123
Atomization energy at 298.15 K (kcal/mol): -1731.9160548741
Atomization enthalpy at 298.15 K (kcal/mol): -1741.991339378
Atomization free energy at 298.15 K (kcal/mol): -1598.969488098