Molecule SMILES: CC1C2OC1C2N1CC1
Rotational constants A, B, C (GHz): 3.62232, 1.17017, 1.01975
Dipole moment mu (Debye): 2.0294
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1234.3715
Zero-point vibrational energy (Hartree): 0.170431
Internal energy at 0 K (Hartree): -403.037471
Internal energy at 298.15 K (Hartree): -403.029227
Enthalpy at 298.15 K (Hartree): -403.028283
Free energy at 298.15 K (Hartree): -403.070609
Heat capacity at 298.15 K (cal/mol K): 31.931
Atomization energy at 0 K (kcal/mol): -1856.563187616
Atomization energy at 298.15 K (kcal/mol): -1869.165450863
Atomization enthalpy at 298.15 K (kcal/mol): -1880.427354886
Atomization free energy at 298.15 K (kcal/mol): -1721.109094876