Molecule SMILES: CC12CC1CC=CCO2
Rotational constants A, B, C (GHz): 2.42846, 1.72478, 1.25321
Dipole moment mu (Debye): 1.0526
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1088.1949
Zero-point vibrational energy (Hartree): 0.183508
Internal energy at 0 K (Hartree): -387.080599
Internal energy at 298.15 K (Hartree): -387.072357
Enthalpy at 298.15 K (Hartree): -387.071413
Free energy at 298.15 K (Hartree): -387.112832
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -2032.2305671121
Atomization energy at 298.15 K (kcal/mol): -2045.7232656301
Atomization enthalpy at 298.15 K (kcal/mol): -2057.578165658
Atomization free energy at 298.15 K (kcal/mol): -1889.8312047601