Molecule SMILES: CCc1c(cno1)OC
Rotational constants A, B, C (GHz): 2.40723, 1.33116, 0.91109
Dipole moment mu (Debye): 3.1191
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1302.743
Zero-point vibrational energy (Hartree): 0.146802
Internal energy at 0 K (Hartree): -439.072126
Internal energy at 298.15 K (Hartree): -439.06297
Enthalpy at 298.15 K (Hartree): -439.062026
Free energy at 298.15 K (Hartree): -439.107219
Heat capacity at 298.15 K (cal/mol K): 32.256
Atomization energy at 0 K (kcal/mol): -1741.9762791621
Atomization energy at 298.15 K (kcal/mol): -1752.228521204
Atomization enthalpy at 298.15 K (kcal/mol): -1762.3044332171
Atomization free energy at 298.15 K (kcal/mol): -1620.863904617