Molecule SMILES: O=CN1C2C1C1CC2O1
Rotational constants A, B, C (GHz): 3.75838, 1.5582, 1.44158
Dipole moment mu (Debye): 4.8932
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 921.4785
Zero-point vibrational energy (Hartree): 0.125688
Internal energy at 0 K (Hartree): -437.835372
Internal energy at 298.15 K (Hartree): -437.82876
Enthalpy at 298.15 K (Hartree): -437.827816
Free energy at 298.15 K (Hartree): -437.866457
Heat capacity at 298.15 K (cal/mol K): 26.172
Atomization energy at 0 K (kcal/mol): -1593.7536332901
Atomization energy at 298.15 K (kcal/mol): -1603.82515274
Atomization enthalpy at 298.15 K (kcal/mol): -1612.715072743
Atomization free energy at 298.15 K (kcal/mol): -1483.497164445