Molecule SMILES: CC1C2CCCN2C1=O
Rotational constants A, B, C (GHz): 2.34479, 1.75573, 1.27813
Dipole moment mu (Debye): 3.5373
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1064.8551
Zero-point vibrational energy (Hartree): 0.173385
Internal energy at 0 K (Hartree): -403.185863
Internal energy at 298.15 K (Hartree): -403.177756
Enthalpy at 298.15 K (Hartree): -403.176812
Free energy at 298.15 K (Hartree): -403.218574
Heat capacity at 298.15 K (cal/mol K): 31.14
Atomization energy at 0 K (kcal/mol): -1949.680503144
Atomization energy at 298.15 K (kcal/mol): -1962.3687351241
Atomization enthalpy at 298.15 K (kcal/mol): -1973.630639147
Atomization free energy at 298.15 K (kcal/mol): -1813.9584640611