Molecule SMILES: CC1C2CC1OCOC2
Rotational constants A, B, C (GHz): 2.6965, 1.56219, 1.30637
Dipole moment mu (Debye): 2.0126
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1072.0764
Zero-point vibrational energy (Hartree): 0.184855
Internal energy at 0 K (Hartree): -424.213129
Internal energy at 298.15 K (Hartree): -424.205364
Enthalpy at 298.15 K (Hartree): -424.20442
Free energy at 298.15 K (Hartree): -424.244831
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1978.7184821191
Atomization energy at 298.15 K (kcal/mol): -1992.509874921
Atomization enthalpy at 298.15 K (kcal/mol): -2004.3647749491
Atomization free energy at 298.15 K (kcal/mol): -1835.729888816