Molecule SMILES: CC12C3C4C(N14)C23C=O
Rotational constants A, B, C (GHz): 2.80051, 1.63556, 1.26947
Dipole moment mu (Debye): 3.2182
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1003.8603
Zero-point vibrational energy (Hartree): 0.122656
Internal energy at 0 K (Hartree): -400.64333
Internal energy at 298.15 K (Hartree): -400.635708
Enthalpy at 298.15 K (Hartree): -400.634764
Free energy at 298.15 K (Hartree): -400.675511
Heat capacity at 298.15 K (cal/mol K): 28.868
Atomization energy at 0 K (kcal/mol): -1609.921402675
Atomization energy at 298.15 K (kcal/mol): -1619.3597655441
Atomization enthalpy at 298.15 K (kcal/mol): -1628.249685547
Atomization free energy at 298.15 K (kcal/mol): -1500.608707366