Molecule SMILES: CN1CC2C1CC2=O
Rotational constants A, B, C (GHz): 4.70466, 1.57474, 1.37039
Dipole moment mu (Debye): 3.2121
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 931.5769
Zero-point vibrational energy (Hartree): 0.141696
Internal energy at 0 K (Hartree): -363.835673
Internal energy at 298.15 K (Hartree): -363.8283
Enthalpy at 298.15 K (Hartree): -363.827356
Free energy at 298.15 K (Hartree): -363.867398
Heat capacity at 298.15 K (cal/mol K): 27.784
Atomization energy at 0 K (kcal/mol): -1634.123797296
Atomization energy at 298.15 K (kcal/mol): -1644.6063351411
Atomization enthalpy at 298.15 K (kcal/mol): -1654.089878658
Atomization free energy at 298.15 K (kcal/mol): -1520.281114516