Molecule SMILES: CN1C2C1C1CC2O1
Rotational constants A, B, C (GHz): 5.29736, 1.73461, 1.7161
Dipole moment mu (Debye): 2.7429
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 829.8127
Zero-point vibrational energy (Hartree): 0.14344
Internal energy at 0 K (Hartree): -363.783061
Internal energy at 298.15 K (Hartree): -363.776788
Enthalpy at 298.15 K (Hartree): -363.775844
Free energy at 298.15 K (Hartree): -363.813062
Heat capacity at 298.15 K (cal/mol K): 25.69
Atomization energy at 0 K (kcal/mol): -1601.109293788
Atomization energy at 298.15 K (kcal/mol): -1612.2820915331
Atomization enthalpy at 298.15 K (kcal/mol): -1621.76563505
Atomization free energy at 298.15 K (kcal/mol): -1486.184785492