Molecule SMILES: CC1=CC2CC1(N2)C=O
Rotational constants A, B, C (GHz): 2.39104, 1.73287, 1.21037
Dipole moment mu (Debye): 3.2479
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1059.4633
Zero-point vibrational energy (Hartree): 0.147348
Internal energy at 0 K (Hartree): -401.905035
Internal energy at 298.15 K (Hartree): -401.896959
Enthalpy at 298.15 K (Hartree): -401.896015
Free energy at 298.15 K (Hartree): -401.937695
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1773.8010256061
Atomization energy at 298.15 K (kcal/mol): -1784.7316048771
Atomization enthalpy at 298.15 K (kcal/mol): -1794.80751689
Atomization free energy at 298.15 K (kcal/mol): -1651.4179453361