Molecule SMILES: CC1CN1C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.53398, 1.04028, 0.94124
Dipole moment mu (Debye): 3.0077
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1338.8559
Zero-point vibrational energy (Hartree): 0.170279
Internal energy at 0 K (Hartree): -403.144096
Internal energy at 298.15 K (Hartree): -403.134884
Enthalpy at 298.15 K (Hartree): -403.13394
Free energy at 298.15 K (Hartree): -403.178663
Heat capacity at 298.15 K (cal/mol K): 33.854
Atomization energy at 0 K (kcal/mol): -1923.471334741
Atomization energy at 298.15 K (kcal/mol): -1935.466169276
Atomization enthalpy at 298.15 K (kcal/mol): -1946.728073299
Atomization free energy at 298.15 K (kcal/mol): -1788.913952362