Molecule SMILES: CCc1c(c[nH]n1)O
Rotational constants A, B, C (GHz): 3.1907, 1.86569, 1.28449
Dipole moment mu (Debye): 0.5121
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 949.0077
Zero-point vibrational energy (Hartree): 0.131322
Internal energy at 0 K (Hartree): -379.942111
Internal energy at 298.15 K (Hartree): -379.934024
Enthalpy at 298.15 K (Hartree): -379.93308
Free energy at 298.15 K (Hartree): -379.975026
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1552.310428894
Atomization energy at 298.15 K (kcal/mol): -1561.45574506
Atomization enthalpy at 298.15 K (kcal/mol): -1570.346292572
Atomization free energy at 298.15 K (kcal/mol): -1445.5918557911