Molecule SMILES: CC1CC2C1COC2C
Rotational constants A, B, C (GHz): 3.10269, 1.32445, 1.14749
Dipole moment mu (Debye): 1.4654
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1197.4656
Zero-point vibrational energy (Hartree): 0.207259
Internal energy at 0 K (Hartree): -388.297243
Internal energy at 298.15 K (Hartree): -388.288555
Enthalpy at 298.15 K (Hartree): -388.287611
Free energy at 298.15 K (Hartree): -388.33056
Heat capacity at 298.15 K (cal/mol K): 34.282
Atomization energy at 0 K (kcal/mol): -2167.834006994
Atomization energy at 298.15 K (kcal/mol): -2182.8239419861
Atomization enthalpy at 298.15 K (kcal/mol): -2195.864834024
Atomization free energy at 298.15 K (kcal/mol): -2012.7439026261