Molecule SMILES: C1CC(O1)C1=CN=CO1
Rotational constants A, B, C (GHz): 4.82847, 1.07499, 0.9673
Dipole moment mu (Debye): 2.8696
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1201.1793
Zero-point vibrational energy (Hartree): 0.12613
Internal energy at 0 K (Hartree): -437.890817
Internal energy at 298.15 K (Hartree): -437.883392
Enthalpy at 298.15 K (Hartree): -437.882448
Free energy at 298.15 K (Hartree): -437.924186
Heat capacity at 298.15 K (cal/mol K): 26.659
Atomization energy at 0 K (kcal/mol): -1628.5458697951
Atomization energy at 298.15 K (kcal/mol): -1638.107224428
Atomization enthalpy at 298.15 K (kcal/mol): -1646.997144431
Atomization free energy at 298.15 K (kcal/mol): -1519.7226315061