Molecule SMILES: CC1CC2(CNC2=O)C1
Rotational constants A, B, C (GHz): 2.82245, 1.39989, 1.11564
Dipole moment mu (Debye): 3.4641
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1155.2452
Zero-point vibrational energy (Hartree): 0.171406
Internal energy at 0 K (Hartree): -403.166919
Internal energy at 298.15 K (Hartree): -403.158164
Enthalpy at 298.15 K (Hartree): -403.15722
Free energy at 298.15 K (Hartree): -403.20037
Heat capacity at 298.15 K (cal/mol K): 33.139
Atomization energy at 0 K (kcal/mol): -1937.792972648
Atomization energy at 298.15 K (kcal/mol): -1950.0745787961
Atomization enthalpy at 298.15 K (kcal/mol): -1961.336482819
Atomization free energy at 298.15 K (kcal/mol): -1802.5352902251