Molecule SMILES: OC1CCC(C1)NC=O
Rotational constants A, B, C (GHz): 3.1973, 0.93504, 0.86438
Dipole moment mu (Debye): 4.7609
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1406.0475
Zero-point vibrational energy (Hartree): 0.171849
Internal energy at 0 K (Hartree): -440.323871
Internal energy at 298.15 K (Hartree): -440.314579
Enthalpy at 298.15 K (Hartree): -440.313634
Free energy at 298.15 K (Hartree): -440.359793
Heat capacity at 298.15 K (cal/mol K): 33.744
Atomization energy at 0 K (kcal/mol): -1899.6059124531
Atomization energy at 298.15 K (kcal/mol): -1911.549918759
Atomization enthalpy at 298.15 K (kcal/mol): -1922.811195273
Atomization free energy at 298.15 K (kcal/mol): -1765.6427810971