Molecule SMILES: OCC1CN(C=O)C=C1
Rotational constants A, B, C (GHz): 4.67874, 0.85214, 0.78724
Dipole moment mu (Debye): 2.2602
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1434.6287
Zero-point vibrational energy (Hartree): 0.148322
Internal energy at 0 K (Hartree): -439.11162
Internal energy at 298.15 K (Hartree): -439.102817
Enthalpy at 298.15 K (Hartree): -439.101873
Free energy at 298.15 K (Hartree): -439.146076
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1766.7591196081
Atomization energy at 298.15 K (kcal/mol): -1777.2328723271
Atomization enthalpy at 298.15 K (kcal/mol): -1787.30878434
Atomization free energy at 298.15 K (kcal/mol): -1645.24702183