Molecule SMILES: CC1=C2CCOC2CC1
Rotational constants A, B, C (GHz): 2.68277, 1.53131, 1.03988
Dipole moment mu (Debye): 1.6127
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1194.6873
Zero-point vibrational energy (Hartree): 0.184242
Internal energy at 0 K (Hartree): -387.114798
Internal energy at 298.15 K (Hartree): -387.106407
Enthalpy at 298.15 K (Hartree): -387.105462
Free energy at 298.15 K (Hartree): -387.147935
Heat capacity at 298.15 K (cal/mol K): 32.074
Atomization energy at 0 K (kcal/mol): -2053.6907474031
Atomization energy at 298.15 K (kcal/mol): -2067.0899470801
Atomization enthalpy at 298.15 K (kcal/mol): -2078.944219599
Atomization free energy at 298.15 K (kcal/mol): -1911.8586531871