Molecule SMILES: CC1(CC1)C1NCC1=O
Rotational constants A, B, C (GHz): 2.73515, 1.24899, 1.10669
Dipole moment mu (Debye): 2.4873
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1203.531
Zero-point vibrational energy (Hartree): 0.169913
Internal energy at 0 K (Hartree): -403.130157
Internal energy at 298.15 K (Hartree): -403.12114
Enthalpy at 298.15 K (Hartree): -403.120196
Free energy at 298.15 K (Hartree): -403.164155
Heat capacity at 298.15 K (cal/mol K): 34.067
Atomization energy at 0 K (kcal/mol): -1914.72448679
Atomization energy at 298.15 K (kcal/mol): -1926.8416855801
Atomization enthalpy at 298.15 K (kcal/mol): -1938.103589603
Atomization free energy at 298.15 K (kcal/mol): -1779.8100517901