Molecule SMILES: N=COC1C2C3C1CN23
Rotational constants A, B, C (GHz): 5.42745, 0.99962, 0.94688
Dipole moment mu (Debye): 3.0507
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1242.4263
Zero-point vibrational energy (Hartree): 0.136775
Internal energy at 0 K (Hartree): -417.922497
Internal energy at 298.15 K (Hartree): -417.915018
Enthalpy at 298.15 K (Hartree): -417.914074
Free energy at 298.15 K (Hartree): -417.955329
Heat capacity at 298.15 K (cal/mol K): 28.106
Atomization energy at 0 K (kcal/mol): -1636.1544164201
Atomization energy at 298.15 K (kcal/mol): -1646.570438311
Atomization enthalpy at 298.15 K (kcal/mol): -1656.053354319
Atomization free energy at 298.15 K (kcal/mol): -1520.256641665