Molecule SMILES: CC1(C)OC2CCC12C
Rotational constants A, B, C (GHz): 2.26204, 1.60787, 1.39109
Dipole moment mu (Debye): 1.6386
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1114.3512
Zero-point vibrational energy (Hartree): 0.20419
Internal energy at 0 K (Hartree): -388.276165
Internal energy at 298.15 K (Hartree): -388.266722
Enthalpy at 298.15 K (Hartree): -388.265778
Free energy at 298.15 K (Hartree): -388.309726
Heat capacity at 298.15 K (cal/mol K): 37.127
Atomization energy at 0 K (kcal/mol): -2154.607372292
Atomization energy at 298.15 K (kcal/mol): -2169.123537989
Atomization enthalpy at 298.15 K (kcal/mol): -2182.164430027
Atomization free energy at 298.15 K (kcal/mol): -1999.67038012