Molecule SMILES: CC1C2CC2N1C=O
Rotational constants A, B, C (GHz): 3.47882, 1.87549, 1.41873
Dipole moment mu (Debye): 4.0833
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 900.9617
Zero-point vibrational energy (Hartree): 0.142216
Internal energy at 0 K (Hartree): -363.851428
Internal energy at 298.15 K (Hartree): -363.843858
Enthalpy at 298.15 K (Hartree): -363.842914
Free energy at 298.15 K (Hartree): -363.88343
Heat capacity at 298.15 K (cal/mol K): 28.214
Atomization energy at 0 K (kcal/mol): -1644.0102015911
Atomization energy at 298.15 K (kcal/mol): -1654.3691201631
Atomization enthalpy at 298.15 K (kcal/mol): -1663.85266368
Atomization free energy at 298.15 K (kcal/mol): -1530.341338804