Molecule SMILES: CCc1c(c[nH]n1)OC
Rotational constants A, B, C (GHz): 2.00751, 1.59584, 0.95078
Dipole moment mu (Debye): 3.026
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1266.4011
Zero-point vibrational energy (Hartree): 0.159784
Internal energy at 0 K (Hartree): -419.221468
Internal energy at 298.15 K (Hartree): -419.212169
Enthalpy at 298.15 K (Hartree): -419.211225
Free energy at 298.15 K (Hartree): -419.256027
Heat capacity at 298.15 K (cal/mol K): 33.626
Atomization energy at 0 K (kcal/mol): -1823.418789745
Atomization energy at 298.15 K (kcal/mol): -1834.4698507441
Atomization enthalpy at 298.15 K (kcal/mol): -1845.138758762
Atomization free energy at 298.15 K (kcal/mol): -1695.2337612611