Molecule SMILES: CC1C2CC1(C)C(C)=C2
Rotational constants A, B, C (GHz): 2.48128, 1.5532, 1.23008
Dipole moment mu (Debye): 0.3802
Isotropic polarizability alpha (Bohr^3): 91.12
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1162.2989
Zero-point vibrational energy (Hartree): 0.20523
Internal energy at 0 K (Hartree): -351.140516
Internal energy at 298.15 K (Hartree): -351.131309
Enthalpy at 298.15 K (Hartree): -351.130365
Free energy at 298.15 K (Hartree): -351.173547
Heat capacity at 298.15 K (cal/mol K): 36.541
Atomization energy at 0 K (kcal/mol): -2206.162256714
Atomization energy at 298.15 K (kcal/mol): -2220.8271420441
Atomization enthalpy at 298.15 K (kcal/mol): -2233.868034082
Atomization free energy at 298.15 K (kcal/mol): -2051.148708444