Molecule SMILES: O=CN1C2CC2C11CC1
Rotational constants A, B, C (GHz): 2.44149, 1.62114, 1.13727
Dipole moment mu (Debye): 4.1413
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1098.155
Zero-point vibrational energy (Hartree): 0.147454
Internal energy at 0 K (Hartree): -401.912916
Internal energy at 298.15 K (Hartree): -401.904971
Enthalpy at 298.15 K (Hartree): -401.904026
Free energy at 298.15 K (Hartree): -401.945664
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -1778.746424035
Atomization energy at 298.15 K (kcal/mol): -1789.759206985
Atomization enthalpy at 298.15 K (kcal/mol): -1799.834491489
Atomization free energy at 298.15 K (kcal/mol): -1656.418564557