Molecule SMILES: CC1C2CCOC1C2C
Rotational constants A, B, C (GHz): 2.19415, 1.62421, 1.38491
Dipole moment mu (Debye): 1.3936
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1117.0948
Zero-point vibrational energy (Hartree): 0.207516
Internal energy at 0 K (Hartree): -388.284352
Internal energy at 298.15 K (Hartree): -388.275717
Enthalpy at 298.15 K (Hartree): -388.274773
Free energy at 298.15 K (Hartree): -388.316905
Heat capacity at 298.15 K (cal/mol K): 34.444
Atomization energy at 0 K (kcal/mol): -2159.7447884751
Atomization energy at 298.15 K (kcal/mol): -2174.7679814441
Atomization enthalpy at 298.15 K (kcal/mol): -2187.808873482
Atomization free energy at 298.15 K (kcal/mol): -2004.1752672311