Molecule SMILES: CN1C2CC=CC1C2=O
Rotational constants A, B, C (GHz): 2.36795, 1.74084, 1.50985
Dipole moment mu (Debye): 2.0196
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 985.7897
Zero-point vibrational energy (Hartree): 0.148472
Internal energy at 0 K (Hartree): -401.936609
Internal energy at 298.15 K (Hartree): -401.928939
Enthalpy at 298.15 K (Hartree): -401.927994
Free energy at 298.15 K (Hartree): -401.968474
Heat capacity at 298.15 K (cal/mol K): 30.144
Atomization energy at 0 K (kcal/mol): -1793.613994772
Atomization energy at 298.15 K (kcal/mol): -1804.7993426971
Atomization enthalpy at 298.15 K (kcal/mol): -1814.874627201
Atomization free energy at 298.15 K (kcal/mol): -1670.7320448471