Molecule SMILES: CCCc1c(cc[nH]1)O
Rotational constants A, B, C (GHz): 3.0272, 0.99471, 0.79186
Dipole moment mu (Debye): 1.4043
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1486.2649
Zero-point vibrational energy (Hartree): 0.170821
Internal energy at 0 K (Hartree): -403.18903
Internal energy at 298.15 K (Hartree): -403.179257
Enthalpy at 298.15 K (Hartree): -403.178313
Free energy at 298.15 K (Hartree): -403.22446
Heat capacity at 298.15 K (cal/mol K): 35.665
Atomization energy at 0 K (kcal/mol): -1951.6678241471
Atomization energy at 298.15 K (kcal/mol): -1963.3106261331
Atomization enthalpy at 298.15 K (kcal/mol): -1974.572530156
Atomization free energy at 298.15 K (kcal/mol): -1817.6519820351