Molecule SMILES: CN=C1OCC(O)C1=O
Rotational constants A, B, C (GHz): 3.3978, 1.20816, 0.91931
Dipole moment mu (Debye): 2.4661
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0764
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1230.8845
Zero-point vibrational energy (Hartree): 0.123026
Internal energy at 0 K (Hartree): -475.037366
Internal energy at 298.15 K (Hartree): -475.02851
Enthalpy at 298.15 K (Hartree): -475.027565
Free energy at 298.15 K (Hartree): -475.071654
Heat capacity at 298.15 K (cal/mol K): 31.18
Atomization energy at 0 K (kcal/mol): -1583.8308334731
Atomization energy at 298.15 K (kcal/mol): -1592.493595218
Atomization enthalpy at 298.15 K (kcal/mol): -1601.382887712
Atomization free energy at 298.15 K (kcal/mol): -1475.3282522831