Molecule SMILES: OC1CC2N=COCC12
Rotational constants A, B, C (GHz): 2.46489, 1.85069, 1.46062
Dipole moment mu (Debye): 1.6406
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 953.2757
Zero-point vibrational energy (Hartree): 0.150106
Internal energy at 0 K (Hartree): -439.080017
Internal energy at 298.15 K (Hartree): -439.072561
Enthalpy at 298.15 K (Hartree): -439.071617
Free energy at 298.15 K (Hartree): -439.11208
Heat capacity at 298.15 K (cal/mol K): 29.294
Atomization energy at 0 K (kcal/mol): -1746.927952681
Atomization energy at 298.15 K (kcal/mol): -1758.2469600231
Atomization enthalpy at 298.15 K (kcal/mol): -1768.322872036
Atomization free energy at 298.15 K (kcal/mol): -1623.914225866