Molecule SMILES: OC1C2C3CN2C3C1O
Rotational constants A, B, C (GHz): 3.18999, 1.62715, 1.3603
Dipole moment mu (Debye): 2.823
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 970.4034
Zero-point vibrational energy (Hartree): 0.15025
Internal energy at 0 K (Hartree): -439.012379
Internal energy at 298.15 K (Hartree): -439.005474
Enthalpy at 298.15 K (Hartree): -439.00453
Free energy at 298.15 K (Hartree): -439.043484
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1704.4844989391
Atomization energy at 298.15 K (kcal/mol): -1716.1492637401
Atomization enthalpy at 298.15 K (kcal/mol): -1726.225175753
Atomization free energy at 298.15 K (kcal/mol): -1580.869618502