Molecule SMILES: CCc1c[nH]c(c1O)C
Rotational constants A, B, C (GHz): 2.882, 1.22536, 0.92616
Dipole moment mu (Debye): 1.6254
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.1796
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1319.8172
Zero-point vibrational energy (Hartree): 0.170059
Internal energy at 0 K (Hartree): -403.193933
Internal energy at 298.15 K (Hartree): -403.183805
Enthalpy at 298.15 K (Hartree): -403.18286
Free energy at 298.15 K (Hartree): -403.228925
Heat capacity at 298.15 K (cal/mol K): 36.726
Atomization energy at 0 K (kcal/mol): -1954.7445007741
Atomization energy at 298.15 K (kcal/mol): -1966.1645370651
Atomization enthalpy at 298.15 K (kcal/mol): -1977.425813579
Atomization free energy at 298.15 K (kcal/mol): -1820.45380972