Molecule SMILES: CCc1coc(n1)CC
Rotational constants A, B, C (GHz): 5.23003, 0.82942, 0.76295
Dipole moment mu (Debye): 0.9853
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1580.6021
Zero-point vibrational energy (Hartree): 0.17085
Internal energy at 0 K (Hartree): -403.203341
Internal energy at 298.15 K (Hartree): -403.193905
Enthalpy at 298.15 K (Hartree): -403.192961
Free energy at 298.15 K (Hartree): -403.238755
Heat capacity at 298.15 K (cal/mol K): 33.836
Atomization energy at 0 K (kcal/mol): -1960.6481054461
Atomization energy at 298.15 K (kcal/mol): -1972.502377965
Atomization enthalpy at 298.15 K (kcal/mol): -1983.764281988
Atomization free energy at 298.15 K (kcal/mol): -1826.6222231901