Molecule SMILES: CC1=NCC(CO)O1
Rotational constants A, B, C (GHz): 3.79474, 1.50804, 1.16988
Dipole moment mu (Debye): 0.6891
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1029.9721
Zero-point vibrational energy (Hartree): 0.142475
Internal energy at 0 K (Hartree): -401.022801
Internal energy at 298.15 K (Hartree): -401.01468
Enthalpy at 298.15 K (Hartree): -401.013736
Free energy at 298.15 K (Hartree): -401.055864
Heat capacity at 298.15 K (cal/mol K): 29.149
Atomization energy at 0 K (kcal/mol): -1614.8724486851
Atomization energy at 298.15 K (kcal/mol): -1624.8849822891
Atomization enthalpy at 298.15 K (kcal/mol): -1634.368525806
Atomization free energy at 298.15 K (kcal/mol): -1501.613349275