Molecule SMILES: C1CC2C1N=C1OCC21
Rotational constants A, B, C (GHz): 3.517, 1.57238, 1.3431
Dipole moment mu (Debye): 3.526
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 982.748
Zero-point vibrational energy (Hartree): 0.150608
Internal energy at 0 K (Hartree): -401.912252
Internal energy at 298.15 K (Hartree): -401.905554
Enthalpy at 298.15 K (Hartree): -401.904609
Free energy at 298.15 K (Hartree): -401.943271
Heat capacity at 298.15 K (cal/mol K): 27.291
Atomization energy at 0 K (kcal/mol): -1778.3297580591
Atomization energy at 298.15 K (kcal/mol): -1790.1250447321
Atomization enthalpy at 298.15 K (kcal/mol): -1800.200329236
Atomization free energy at 298.15 K (kcal/mol): -1654.91693552