Molecule SMILES: OCC1CC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.28326, 1.13249, 0.87342
Dipole moment mu (Debye): 3.0598
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1259.844
Zero-point vibrational energy (Hartree): 0.123923
Internal energy at 0 K (Hartree): -475.04592
Internal energy at 298.15 K (Hartree): -475.037521
Enthalpy at 298.15 K (Hartree): -475.036577
Free energy at 298.15 K (Hartree): -475.079886
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1589.1985454591
Atomization energy at 298.15 K (kcal/mol): -1598.1480788171
Atomization enthalpy at 298.15 K (kcal/mol): -1607.0379988201
Atomization free energy at 298.15 K (kcal/mol): -1480.4939063711