Molecule SMILES: CCC1CC2COC2C1
Rotational constants A, B, C (GHz): 3.94024, 0.97375, 0.87056
Dipole moment mu (Debye): 1.8439
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1429.6416
Zero-point vibrational energy (Hartree): 0.207417
Internal energy at 0 K (Hartree): -388.29263
Internal energy at 298.15 K (Hartree): -388.283859
Enthalpy at 298.15 K (Hartree): -388.282915
Free energy at 298.15 K (Hartree): -388.326557
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -2164.939307977
Atomization energy at 298.15 K (kcal/mol): -2179.8771597221
Atomization enthalpy at 298.15 K (kcal/mol): -2192.91805176
Atomization free energy at 298.15 K (kcal/mol): -2010.2319840991