Molecule SMILES: N=C1OCC=CCO1
Rotational constants A, B, C (GHz): 3.73128, 2.05713, 1.41364
Dipole moment mu (Debye): 4.3402
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 849.4944
Zero-point vibrational energy (Hartree): 0.119956
Internal energy at 0 K (Hartree): -399.789745
Internal energy at 298.15 K (Hartree): -399.782719
Enthalpy at 298.15 K (Hartree): -399.781774
Free energy at 298.15 K (Hartree): -399.821539
Heat capacity at 298.15 K (cal/mol K): 25.913
Atomization energy at 0 K (kcal/mol): -1468.970331095
Atomization energy at 298.15 K (kcal/mol): -1477.892881566
Atomization enthalpy at 298.15 K (kcal/mol): -1486.189805564
Atomization free energy at 298.15 K (kcal/mol): -1368.285884536