Molecule SMILES: O=CN1CC2C1CC2=O
Rotational constants A, B, C (GHz): 3.98827, 1.06974, 1.00007
Dipole moment mu (Debye): 3.6683
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1183.1131
Zero-point vibrational energy (Hartree): 0.123914
Internal energy at 0 K (Hartree): -437.892807
Internal energy at 298.15 K (Hartree): -437.884905
Enthalpy at 298.15 K (Hartree): -437.883961
Free energy at 298.15 K (Hartree): -437.926602
Heat capacity at 298.15 K (cal/mol K): 28.623
Atomization energy at 0 K (kcal/mol): -1629.794612705
Atomization energy at 298.15 K (kcal/mol): -1639.056645545
Atomization enthalpy at 298.15 K (kcal/mol): -1647.946565548
Atomization free energy at 298.15 K (kcal/mol): -1521.2386932501