Molecule SMILES: C1CC2N=COCC12
Rotational constants A, B, C (GHz): 3.53006, 2.29305, 1.73287
Dipole moment mu (Debye): 2.0727
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 790.8449
Zero-point vibrational energy (Hartree): 0.145521
Internal energy at 0 K (Hartree): -363.86494
Internal energy at 298.15 K (Hartree): -363.858541
Enthalpy at 298.15 K (Hartree): -363.857597
Free energy at 298.15 K (Hartree): -363.895444
Heat capacity at 298.15 K (cal/mol K): 25.113
Atomization energy at 0 K (kcal/mol): -1652.489103199
Atomization energy at 298.15 K (kcal/mol): -1663.58283481
Atomization enthalpy at 298.15 K (kcal/mol): -1673.066378327
Atomization free energy at 298.15 K (kcal/mol): -1537.88023193