Molecule SMILES: CCC1NC(=O)CC1O
Rotational constants A, B, C (GHz): 2.0351, 1.44083, 0.93634
Dipole moment mu (Debye): 3.1084
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1283.8519
Zero-point vibrational energy (Hartree): 0.171298
Internal energy at 0 K (Hartree): -440.336078
Internal energy at 298.15 K (Hartree): -440.326761
Enthalpy at 298.15 K (Hartree): -440.325817
Free energy at 298.15 K (Hartree): -440.370326
Heat capacity at 298.15 K (cal/mol K): 34.833
Atomization energy at 0 K (kcal/mol): -1907.265914816
Atomization energy at 298.15 K (kcal/mol): -1919.194233397
Atomization enthalpy at 298.15 K (kcal/mol): -1930.45613742
Atomization free energy at 298.15 K (kcal/mol): -1772.252333394