Molecule SMILES: C1CC(=O)C2(CC2)NC1
Rotational constants A, B, C (GHz): 2.42837, 1.69355, 1.14459
Dipole moment mu (Debye): 2.533
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1111.164
Zero-point vibrational energy (Hartree): 0.172922
Internal energy at 0 K (Hartree): -403.163153
Internal energy at 298.15 K (Hartree): -403.15506
Enthalpy at 298.15 K (Hartree): -403.154116
Free energy at 298.15 K (Hartree): -403.195833
Heat capacity at 298.15 K (cal/mol K): 32.015
Atomization energy at 0 K (kcal/mol): -1935.4297737541
Atomization energy at 298.15 K (kcal/mol): -1948.1267908601
Atomization enthalpy at 298.15 K (kcal/mol): -1959.388694883
Atomization free energy at 298.15 K (kcal/mol): -1799.6882818921