Molecule SMILES: OCC1CN=CN1C=O
Rotational constants A, B, C (GHz): 1.88152, 1.79457, 0.98236
Dipole moment mu (Debye): 4.4244
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1166.3727
Zero-point vibrational energy (Hartree): 0.136712
Internal energy at 0 K (Hartree): -455.174418
Internal energy at 298.15 K (Hartree): -455.165748
Enthalpy at 298.15 K (Hartree): -455.164804
Free energy at 298.15 K (Hartree): -455.208463
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1657.5612584461
Atomization energy at 298.15 K (kcal/mol): -1667.229289609
Atomization enthalpy at 298.15 K (kcal/mol): -1676.712205617
Atomization free energy at 298.15 K (kcal/mol): -1542.168628436