Molecule SMILES: Cc1c(non1)OC
Rotational constants A, B, C (GHz): 3.41872, 1.93982, 1.25707
Dipole moment mu (Debye): 3.574
Isotropic polarizability alpha (Bohr^3): 60.03
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 924.0787
Zero-point vibrational energy (Hartree): 0.106345
Internal energy at 0 K (Hartree): -415.81933
Internal energy at 298.15 K (Hartree): -415.811701
Enthalpy at 298.15 K (Hartree): -415.810757
Free energy at 298.15 K (Hartree): -415.851552
Heat capacity at 298.15 K (cal/mol K): 26.581
Atomization energy at 0 K (kcal/mol): -1338.931013516
Atomization energy at 298.15 K (kcal/mol): -1346.585995807
Atomization enthalpy at 298.15 K (kcal/mol): -1354.290551309
Atomization free energy at 298.15 K (kcal/mol): -1244.892514776