Molecule SMILES: CC1(C)C2CCOC12C
Rotational constants A, B, C (GHz): 2.28172, 1.60439, 1.28514
Dipole moment mu (Debye): 1.3058
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1144.8746
Zero-point vibrational energy (Hartree): 0.204849
Internal energy at 0 K (Hartree): -388.29384
Internal energy at 298.15 K (Hartree): -388.284213
Enthalpy at 298.15 K (Hartree): -388.283269
Free energy at 298.15 K (Hartree): -388.327456
Heat capacity at 298.15 K (cal/mol K): 37.085
Atomization energy at 0 K (kcal/mol): -2165.6985938671
Atomization energy at 298.15 K (kcal/mol): -2180.0992979081
Atomization enthalpy at 298.15 K (kcal/mol): -2193.140189946
Atomization free energy at 298.15 K (kcal/mol): -2010.7961146901