Molecule SMILES: CC(C)C1OC2CC12C
Rotational constants A, B, C (GHz): 2.49277, 1.32183, 1.02733
Dipole moment mu (Debye): 1.6914
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1290.6705
Zero-point vibrational energy (Hartree): 0.20376
Internal energy at 0 K (Hartree): -388.262695
Internal energy at 298.15 K (Hartree): -388.252814
Enthalpy at 298.15 K (Hartree): -388.251869
Free energy at 298.15 K (Hartree): -388.297135
Heat capacity at 298.15 K (cal/mol K): 37.569
Atomization energy at 0 K (kcal/mol): -2146.1548260621
Atomization energy at 298.15 K (kcal/mol): -2160.3961428171
Atomization enthalpy at 298.15 K (kcal/mol): -2173.436407346
Atomization free energy at 298.15 K (kcal/mol): -1991.7694143011