Molecule SMILES: N=C1OC2CC=CC2O1
Rotational constants A, B, C (GHz): 3.59397, 1.49479, 1.25909
Dipole moment mu (Debye): 4.5415
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 997.2064
Zero-point vibrational energy (Hartree): 0.127034
Internal energy at 0 K (Hartree): -437.922411
Internal energy at 298.15 K (Hartree): -437.915604
Enthalpy at 298.15 K (Hartree): -437.914659
Free energy at 298.15 K (Hartree): -437.954086
Heat capacity at 298.15 K (cal/mol K): 26.467
Atomization energy at 0 K (kcal/mol): -1648.3713891411
Atomization energy at 298.15 K (kcal/mol): -1658.320544336
Atomization enthalpy at 298.15 K (kcal/mol): -1667.20983683
Atomization free energy at 298.15 K (kcal/mol): -1538.4851506061