Molecule SMILES: C1NC11CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.33806, 1.59757, 1.49761
Dipole moment mu (Debye): 2.1355
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 944.6876
Zero-point vibrational energy (Hartree): 0.150497
Internal energy at 0 K (Hartree): -401.912131
Internal energy at 298.15 K (Hartree): -401.905469
Enthalpy at 298.15 K (Hartree): -401.904525
Free energy at 298.15 K (Hartree): -401.942932
Heat capacity at 298.15 K (cal/mol K): 27.943
Atomization energy at 0 K (kcal/mol): -1778.25382947
Atomization energy at 298.15 K (kcal/mol): -1790.071706467
Atomization enthalpy at 298.15 K (kcal/mol): -1800.14761848
Atomization free energy at 298.15 K (kcal/mol): -1654.704209969