Molecule SMILES: CCN=C1NC(C)C1O
Rotational constants A, B, C (GHz): 3.07908, 0.92514, 0.82231
Dipole moment mu (Debye): 2.4891
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1519.2846
Zero-point vibrational energy (Hartree): 0.180825
Internal energy at 0 K (Hartree): -420.401063
Internal energy at 298.15 K (Hartree): -420.390655
Enthalpy at 298.15 K (Hartree): -420.389711
Free energy at 298.15 K (Hartree): -420.437486
Heat capacity at 298.15 K (cal/mol K): 37.319
Atomization energy at 0 K (kcal/mol): -1935.773648686
Atomization energy at 298.15 K (kcal/mol): -1947.905907692
Atomization enthalpy at 298.15 K (kcal/mol): -1959.76080772
Atomization free energy at 298.15 K (kcal/mol): -1795.387335206