Molecule SMILES: O=CNCC1C2CC1O2
Rotational constants A, B, C (GHz): 3.50883, 1.10765, 0.99611
Dipole moment mu (Debye): 3.8776
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1213.3489
Zero-point vibrational energy (Hartree): 0.14787
Internal energy at 0 K (Hartree): -439.030832
Internal energy at 298.15 K (Hartree): -439.022574
Enthalpy at 298.15 K (Hartree): -439.02163
Free energy at 298.15 K (Hartree): -439.064808
Heat capacity at 298.15 K (cal/mol K): 30.499
Atomization energy at 0 K (kcal/mol): -1716.063922516
Atomization energy at 298.15 K (kcal/mol): -1726.8796676401
Atomization enthalpy at 298.15 K (kcal/mol): -1736.955579653
Atomization free energy at 298.15 K (kcal/mol): -1594.250620418