Molecule SMILES: CC1CCC1(O)C(N)=O
Rotational constants A, B, C (GHz): 2.45885, 1.4132, 1.17404
Dipole moment mu (Debye): 3.04
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1150.0267
Zero-point vibrational energy (Hartree): 0.169641
Internal energy at 0 K (Hartree): -440.317003
Internal energy at 298.15 K (Hartree): -440.307147
Enthalpy at 298.15 K (Hartree): -440.306202
Free energy at 298.15 K (Hartree): -440.352128
Heat capacity at 298.15 K (cal/mol K): 36.894
Atomization energy at 0 K (kcal/mol): -1895.2961806411
Atomization energy at 298.15 K (kcal/mol): -1906.886271871
Atomization enthalpy at 298.15 K (kcal/mol): -1918.147548385
Atomization free energy at 298.15 K (kcal/mol): -1760.832924612