Molecule SMILES: OCC1CN=C(N1)C=O
Rotational constants A, B, C (GHz): 2.59886, 1.21561, 0.90156
Dipole moment mu (Debye): 3.5566
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1266.4097
Zero-point vibrational energy (Hartree): 0.136585
Internal energy at 0 K (Hartree): -455.159188
Internal energy at 298.15 K (Hartree): -455.150606
Enthalpy at 298.15 K (Hartree): -455.149662
Free energy at 298.15 K (Hartree): -455.192956
Heat capacity at 298.15 K (cal/mol K): 31.107
Atomization energy at 0 K (kcal/mol): -1648.004296376
Atomization energy at 298.15 K (kcal/mol): -1657.727548331
Atomization enthalpy at 298.15 K (kcal/mol): -1667.210464339
Atomization free energy at 298.15 K (kcal/mol): -1532.437846373