Molecule SMILES: OCC1NC1C=O
Rotational constants A, B, C (GHz): 6.1011, 1.45162, 1.28309
Dipole moment mu (Debye): 2.5204
Isotropic polarizability alpha (Bohr^3): 55.33
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 894.8599
Zero-point vibrational energy (Hartree): 0.112729
Internal energy at 0 K (Hartree): -361.683811
Internal energy at 298.15 K (Hartree): -361.67648
Enthalpy at 298.15 K (Hartree): -361.675536
Free energy at 298.15 K (Hartree): -361.71584
Heat capacity at 298.15 K (cal/mol K): 25.506
Atomization energy at 0 K (kcal/mol): -1306.343843637
Atomization energy at 298.15 K (kcal/mol): -1314.1858236101
Atomization enthalpy at 298.15 K (kcal/mol): -1321.891006621
Atomization free energy at 298.15 K (kcal/mol): -1214.933980098