Molecule SMILES: CC1CC2(C)NC2C1=O
Rotational constants A, B, C (GHz): 2.6454, 1.43303, 1.17579
Dipole moment mu (Debye): 3.5743
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1143.5202
Zero-point vibrational energy (Hartree): 0.171132
Internal energy at 0 K (Hartree): -403.165514
Internal energy at 298.15 K (Hartree): -403.156779
Enthalpy at 298.15 K (Hartree): -403.155834
Free energy at 298.15 K (Hartree): -403.198568
Heat capacity at 298.15 K (cal/mol K): 33.669
Atomization energy at 0 K (kcal/mol): -1936.911322503
Atomization energy at 298.15 K (kcal/mol): -1949.205478831
Atomization enthalpy at 298.15 K (kcal/mol): -1960.466755345
Atomization free energy at 298.15 K (kcal/mol): -1801.4045190071