Molecule SMILES: O=CN1C2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.34837, 1.64408, 1.14363
Dipole moment mu (Debye): 4.8803
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1061.9782
Zero-point vibrational energy (Hartree): 0.123284
Internal energy at 0 K (Hartree): -437.837022
Internal energy at 298.15 K (Hartree): -437.829129
Enthalpy at 298.15 K (Hartree): -437.828185
Free energy at 298.15 K (Hartree): -437.869872
Heat capacity at 298.15 K (cal/mol K): 28.969
Atomization energy at 0 K (kcal/mol): -1594.78902314
Atomization energy at 298.15 K (kcal/mol): -1604.0567035611
Atomization enthalpy at 298.15 K (kcal/mol): -1612.946623564
Atomization free energy at 298.15 K (kcal/mol): -1485.64010768