Molecule SMILES: CN=c1occo1
Rotational constants A, B, C (GHz): 7.79662, 2.1608, 1.70977
Dipole moment mu (Debye): 3.0669
Isotropic polarizability alpha (Bohr^3): 53.52
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 695.4697
Zero-point vibrational energy (Hartree): 0.090007
Internal energy at 0 K (Hartree): -360.518768
Internal energy at 298.15 K (Hartree): -360.512366
Enthalpy at 298.15 K (Hartree): -360.511421
Free energy at 298.15 K (Hartree): -360.549979
Heat capacity at 298.15 K (cal/mol K): 22.015
Atomization energy at 0 K (kcal/mol): -1203.120495664
Atomization energy at 298.15 K (kcal/mol): -1209.76832601
Atomization enthalpy at 298.15 K (kcal/mol): -1216.286889502
Atomization free energy at 298.15 K (kcal/mol): -1124.568291535