Molecule SMILES: CC12C3C1C1=CCC2C31
Rotational constants A, B, C (GHz): 2.95564, 1.90553, 1.65659
Dipole moment mu (Debye): 1.4005
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 911.4713
Zero-point vibrational energy (Hartree): 0.15963
Internal energy at 0 K (Hartree): -348.636765
Internal energy at 298.15 K (Hartree): -348.629769
Enthalpy at 298.15 K (Hartree): -348.628825
Free energy at 298.15 K (Hartree): -348.667531
Heat capacity at 298.15 K (cal/mol K): 29.54
Atomization energy at 0 K (kcal/mol): -1890.7392102831
Atomization energy at 298.15 K (kcal/mol): -1903.2373070361
Atomization enthalpy at 298.15 K (kcal/mol): -1913.906215054
Atomization free energy at 298.15 K (kcal/mol): -1761.0462776721