Molecule SMILES: CN1CC1CC=O
Rotational constants A, B, C (GHz): 4.96427, 1.73717, 1.43338
Dipole moment mu (Debye): 2.3417
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 854.0564
Zero-point vibrational energy (Hartree): 0.13482
Internal energy at 0 K (Hartree): -325.7484
Internal energy at 298.15 K (Hartree): -325.740616
Enthalpy at 298.15 K (Hartree): -325.739672
Free energy at 298.15 K (Hartree): -325.78113
Heat capacity at 298.15 K (cal/mol K): 27.013
Atomization energy at 0 K (kcal/mol): -1483.207255287
Atomization energy at 298.15 K (kcal/mol): -1492.54270668
Atomization enthalpy at 298.15 K (kcal/mol): -1501.433881701
Atomization free energy at 298.15 K (kcal/mol): -1379.122337457