Molecule SMILES: CC1C2C3N2CC13C=O
Rotational constants A, B, C (GHz): 2.55407, 1.61905, 1.27893
Dipole moment mu (Debye): 2.69
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1036.8089
Zero-point vibrational energy (Hartree): 0.147071
Internal energy at 0 K (Hartree): -401.887613
Internal energy at 298.15 K (Hartree): -401.879611
Enthalpy at 298.15 K (Hartree): -401.878667
Free energy at 298.15 K (Hartree): -401.920435
Heat capacity at 298.15 K (cal/mol K): 30.321
Atomization energy at 0 K (kcal/mol): -1762.868563808
Atomization energy at 298.15 K (kcal/mol): -1773.8455787451
Atomization enthalpy at 298.15 K (kcal/mol): -1783.921490758
Atomization free energy at 298.15 K (kcal/mol): -1640.587139996