Molecule SMILES: CC1(CC(=O)CNC1)C
Rotational constants A, B, C (GHz): 2.39573, 1.39746, 1.13849
Dipole moment mu (Debye): 2.5509
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1192.5887
Zero-point vibrational energy (Hartree): 0.194495
Internal energy at 0 K (Hartree): -404.378873
Internal energy at 298.15 K (Hartree): -404.369612
Enthalpy at 298.15 K (Hartree): -404.368667
Free energy at 298.15 K (Hartree): -404.412433
Heat capacity at 298.15 K (cal/mol K): 36.045
Atomization energy at 0 K (kcal/mol): -2070.45339532
Atomization energy at 298.15 K (kcal/mol): -2084.1945874021
Atomization enthalpy at 298.15 K (kcal/mol): -2096.641855926
Atomization free energy at 298.15 K (kcal/mol): -1921.8931496061