Molecule SMILES: CCc1c(cc[nH]1)OC
Rotational constants A, B, C (GHz): 2.21855, 1.38418, 0.91001
Dipole moment mu (Debye): 1.2157
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.1758
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1333.9225
Zero-point vibrational energy (Hartree): 0.170923
Internal energy at 0 K (Hartree): -403.178153
Internal energy at 298.15 K (Hartree): -403.168517
Enthalpy at 298.15 K (Hartree): -403.167573
Free energy at 298.15 K (Hartree): -403.213616
Heat capacity at 298.15 K (cal/mol K): 34.97
Atomization energy at 0 K (kcal/mol): -1944.8424087541
Atomization energy at 298.15 K (kcal/mol): -1956.571179473
Atomization enthalpy at 298.15 K (kcal/mol): -1967.833083496
Atomization free energy at 298.15 K (kcal/mol): -1810.847274439