Molecule SMILES: NC(=O)C1CCC1O
Rotational constants A, B, C (GHz): 3.13996, 1.80862, 1.43909
Dipole moment mu (Debye): 4.3087
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 913.1712
Zero-point vibrational energy (Hartree): 0.14286
Internal energy at 0 K (Hartree): -401.026133
Internal energy at 298.15 K (Hartree): -401.018039
Enthalpy at 298.15 K (Hartree): -401.017095
Free energy at 298.15 K (Hartree): -401.059013
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1616.963308673
Atomization energy at 298.15 K (kcal/mol): -1626.99278502
Atomization enthalpy at 298.15 K (kcal/mol): -1636.476328537
Atomization free energy at 298.15 K (kcal/mol): -1503.589375116