Molecule SMILES: CCc1c(c(co1)C)C
Rotational constants A, B, C (GHz): 2.90527, 1.18091, 0.90155
Dipole moment mu (Debye): 0.8242
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1374.5219
Zero-point vibrational energy (Hartree): 0.181326
Internal energy at 0 K (Hartree): -387.143503
Internal energy at 298.15 K (Hartree): -387.133493
Enthalpy at 298.15 K (Hartree): -387.132548
Free energy at 298.15 K (Hartree): -387.178761
Heat capacity at 298.15 K (cal/mol K): 36.173
Atomization energy at 0 K (kcal/mol): -2071.7033932481
Atomization energy at 298.15 K (kcal/mol): -2084.0866558541
Atomization enthalpy at 298.15 K (kcal/mol): -2095.940928373
Atomization free energy at 298.15 K (kcal/mol): -1931.2022456211