Molecule SMILES: OCC1CC(=N)O1
Rotational constants A, B, C (GHz): 6.9034, 1.67937, 1.47296
Dipole moment mu (Debye): 1.2437
Isotropic polarizability alpha (Bohr^3): 55.23
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 807.6631
Zero-point vibrational energy (Hartree): 0.113694
Internal energy at 0 K (Hartree): -361.707841
Internal energy at 298.15 K (Hartree): -361.701076
Enthalpy at 298.15 K (Hartree): -361.700132
Free energy at 298.15 K (Hartree): -361.738859
Heat capacity at 298.15 K (cal/mol K): 24.5
Atomization energy at 0 K (kcal/mol): -1321.422884907
Atomization energy at 298.15 K (kcal/mol): -1329.6200349741
Atomization enthalpy at 298.15 K (kcal/mol): -1337.325217985
Atomization free energy at 298.15 K (kcal/mol): -1229.378609769