Molecule SMILES: CCC1C2CC(C=O)N12
Rotational constants A, B, C (GHz): 2.23765, 1.47309, 1.09717
Dipole moment mu (Debye): 3.172
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1190.8616
Zero-point vibrational energy (Hartree): 0.1699
Internal energy at 0 K (Hartree): -403.105957
Internal energy at 298.15 K (Hartree): -403.096998
Enthalpy at 298.15 K (Hartree): -403.096054
Free energy at 298.15 K (Hartree): -403.139928
Heat capacity at 298.15 K (cal/mol K): 33.156
Atomization energy at 0 K (kcal/mol): -1899.5387689901
Atomization energy at 298.15 K (kcal/mol): -1911.6923633021
Atomization enthalpy at 298.15 K (kcal/mol): -1922.954267325
Atomization free energy at 298.15 K (kcal/mol): -1764.6073912471