Molecule SMILES: N=COCC1CN1
Rotational constants A, B, C (GHz): 11.56642, 1.13591, 1.08002
Dipole moment mu (Debye): 4.3285
Isotropic polarizability alpha (Bohr^3): 60.99
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1056.1942
Zero-point vibrational energy (Hartree): 0.125215
Internal energy at 0 K (Hartree): -341.794931
Internal energy at 298.15 K (Hartree): -341.787459
Enthalpy at 298.15 K (Hartree): -341.786515
Free energy at 298.15 K (Hartree): -341.828061
Heat capacity at 298.15 K (cal/mol K): 25.286
Atomization energy at 0 K (kcal/mol): -1363.801705222
Atomization energy at 298.15 K (kcal/mol): -1372.44375917
Atomization enthalpy at 298.15 K (kcal/mol): -1380.741938186
Atomization free energy at 298.15 K (kcal/mol): -1266.345164959