Molecule SMILES: CC1NC1C1OC1CO
Rotational constants A, B, C (GHz): 2.90261, 0.98125, 0.89972
Dipole moment mu (Debye): 3.1909
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1389.7552
Zero-point vibrational energy (Hartree): 0.169808
Internal energy at 0 K (Hartree): -440.227708
Internal energy at 298.15 K (Hartree): -440.218084
Enthalpy at 298.15 K (Hartree): -440.21714
Free energy at 298.15 K (Hartree): -440.263212
Heat capacity at 298.15 K (cal/mol K): 34.941
Atomization energy at 0 K (kcal/mol): -1839.2627644861
Atomization energy at 298.15 K (kcal/mol): -1850.998437804
Atomization enthalpy at 298.15 K (kcal/mol): -1862.260341827
Atomization free energy at 298.15 K (kcal/mol): -1705.037334368