Molecule SMILES: CC(=O)NC1CCC1O
Rotational constants A, B, C (GHz): 3.29275, 0.94482, 0.82523
Dipole moment mu (Debye): 3.9035
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1454.528
Zero-point vibrational energy (Hartree): 0.169775
Internal energy at 0 K (Hartree): -440.309895
Internal energy at 298.15 K (Hartree): -440.299904
Enthalpy at 298.15 K (Hartree): -440.29896
Free energy at 298.15 K (Hartree): -440.346795
Heat capacity at 298.15 K (cal/mol K): 35.578
Atomization energy at 0 K (kcal/mol): -1890.835846669
Atomization energy at 298.15 K (kcal/mol): -1902.3412241841
Atomization enthalpy at 298.15 K (kcal/mol): -1913.603128207
Atomization free energy at 298.15 K (kcal/mol): -1757.486419115