Molecule SMILES: CC1C2C3OC2C3C1C
Rotational constants A, B, C (GHz): 2.93433, 1.5301, 1.23821
Dipole moment mu (Debye): 2.2362
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1089.1098
Zero-point vibrational energy (Hartree): 0.183354
Internal energy at 0 K (Hartree): -387.037094
Internal energy at 298.15 K (Hartree): -387.029186
Enthalpy at 298.15 K (Hartree): -387.028242
Free energy at 298.15 K (Hartree): -387.069238
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -2004.9307880671
Atomization energy at 298.15 K (kcal/mol): -2018.633074591
Atomization enthalpy at 298.15 K (kcal/mol): -2030.487974619
Atomization free energy at 298.15 K (kcal/mol): -1862.475577414