Molecule SMILES: CC12CC3C=CC1(C)C23
Rotational constants A, B, C (GHz): 2.46222, 1.98507, 1.34524
Dipole moment mu (Debye): 0.4767
Isotropic polarizability alpha (Bohr^3): 87.1
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1031.7688
Zero-point vibrational energy (Hartree): 0.183051
Internal energy at 0 K (Hartree): -349.936842
Internal energy at 298.15 K (Hartree): -349.928732
Enthalpy at 298.15 K (Hartree): -349.927788
Free energy at 298.15 K (Hartree): -349.968731
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -2078.6976085621
Atomization energy at 298.15 K (kcal/mol): -2092.2737657771
Atomization enthalpy at 298.15 K (kcal/mol): -2104.128665805
Atomization free energy at 298.15 K (kcal/mol): -1936.3384067861