Molecule SMILES: CN1CC2CC1C2=O
Rotational constants A, B, C (GHz): 4.01453, 1.77955, 1.70481
Dipole moment mu (Debye): 3.3056
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 841.9541
Zero-point vibrational energy (Hartree): 0.14324
Internal energy at 0 K (Hartree): -363.840242
Internal energy at 298.15 K (Hartree): -363.833325
Enthalpy at 298.15 K (Hartree): -363.832381
Free energy at 298.15 K (Hartree): -363.871112
Heat capacity at 298.15 K (cal/mol K): 26.962
Atomization energy at 0 K (kcal/mol): -1636.990885917
Atomization energy at 298.15 K (kcal/mol): -1647.759567866
Atomization enthalpy at 298.15 K (kcal/mol): -1657.243111383
Atomization free energy at 298.15 K (kcal/mol): -1522.611682942