Molecule SMILES: CC1NC(CCO)C1=O
Rotational constants A, B, C (GHz): 3.13263, 0.81711, 0.72438
Dipole moment mu (Debye): 2.8032
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1608.4464
Zero-point vibrational energy (Hartree): 0.169151
Internal energy at 0 K (Hartree): -440.276853
Internal energy at 298.15 K (Hartree): -440.266812
Enthalpy at 298.15 K (Hartree): -440.265868
Free energy at 298.15 K (Hartree): -440.312735
Heat capacity at 298.15 K (cal/mol K): 35.744
Atomization energy at 0 K (kcal/mol): -1870.1016942911
Atomization energy at 298.15 K (kcal/mol): -1881.5756963561
Atomization enthalpy at 298.15 K (kcal/mol): -1892.837600379
Atomization free energy at 298.15 K (kcal/mol): -1736.113462575