Molecule SMILES: CC12CC3C1N2C3=O
Rotational constants A, B, C (GHz): 4.55111, 1.89677, 1.68981
Dipole moment mu (Debye): 4.3152
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 797.2551
Zero-point vibrational energy (Hartree): 0.118932
Internal energy at 0 K (Hartree): -362.628118
Internal energy at 298.15 K (Hartree): -362.621515
Enthalpy at 298.15 K (Hartree): -362.620571
Free energy at 298.15 K (Hartree): -362.658623
Heat capacity at 298.15 K (cal/mol K): 25.61
Atomization energy at 0 K (kcal/mol): -1504.223786715
Atomization energy at 298.15 K (kcal/mol): -1513.412401002
Atomization enthalpy at 298.15 K (kcal/mol): -1521.709952509
Atomization free energy at 298.15 K (kcal/mol): -1402.986504727