Molecule SMILES: O=CC1CN2CC=CC12
Rotational constants A, B, C (GHz): 2.9871, 1.43635, 1.2756
Dipole moment mu (Debye): 1.7323
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1045.8359
Zero-point vibrational energy (Hartree): 0.14869
Internal energy at 0 K (Hartree): -401.936296
Internal energy at 298.15 K (Hartree): -401.928645
Enthalpy at 298.15 K (Hartree): -401.927701
Free energy at 298.15 K (Hartree): -401.969209
Heat capacity at 298.15 K (cal/mol K): 28.823
Atomization energy at 0 K (kcal/mol): -1793.4175844551
Atomization energy at 298.15 K (kcal/mol): -1804.6148550511
Atomization enthalpy at 298.15 K (kcal/mol): -1814.690767064
Atomization free energy at 298.15 K (kcal/mol): -1671.193263962