Molecule SMILES: CC1C2C(C)COC12C
Rotational constants A, B, C (GHz): 2.32031, 1.46828, 1.2511
Dipole moment mu (Debye): 1.319
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1182.5233
Zero-point vibrational energy (Hartree): 0.205333
Internal energy at 0 K (Hartree): -388.29139
Internal energy at 298.15 K (Hartree): -388.281753
Enthalpy at 298.15 K (Hartree): -388.280809
Free energy at 298.15 K (Hartree): -388.325221
Heat capacity at 298.15 K (cal/mol K): 36.75
Atomization energy at 0 K (kcal/mol): -2164.161196817
Atomization energy at 298.15 K (kcal/mol): -2178.5556257681
Atomization enthalpy at 298.15 K (kcal/mol): -2191.596517806
Atomization free energy at 298.15 K (kcal/mol): -2009.3936320751