Molecule SMILES: CCc1c[nH]nc1OC
Rotational constants A, B, C (GHz): 2.04954, 1.58624, 0.95574
Dipole moment mu (Debye): 1.5705
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1262.1082
Zero-point vibrational energy (Hartree): 0.159978
Internal energy at 0 K (Hartree): -419.229025
Internal energy at 298.15 K (Hartree): -419.219699
Enthalpy at 298.15 K (Hartree): -419.218755
Free energy at 298.15 K (Hartree): -419.263516
Heat capacity at 298.15 K (cal/mol K): 33.581
Atomization energy at 0 K (kcal/mol): -1828.160875258
Atomization energy at 298.15 K (kcal/mol): -1839.194993514
Atomization enthalpy at 298.15 K (kcal/mol): -1849.863901532
Atomization free energy at 298.15 K (kcal/mol): -1699.933176162