Molecule SMILES: CCc1c(oc(n1)C)C
Rotational constants A, B, C (GHz): 2.33317, 1.31797, 0.89685
Dipole moment mu (Debye): 1.4115
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1365.1663
Zero-point vibrational energy (Hartree): 0.169823
Internal energy at 0 K (Hartree): -403.213944
Internal energy at 298.15 K (Hartree): -403.204099
Enthalpy at 298.15 K (Hartree): -403.203155
Free energy at 298.15 K (Hartree): -403.249157
Heat capacity at 298.15 K (cal/mol K): 34.978
Atomization energy at 0 K (kcal/mol): -1967.3015833731
Atomization energy at 298.15 K (kcal/mol): -1978.8992047111
Atomization enthalpy at 298.15 K (kcal/mol): -1990.161108734
Atomization free energy at 298.15 K (kcal/mol): -1833.1495718081