Molecule SMILES: CC(C)C1CC2(C)OC12
Rotational constants A, B, C (GHz): 3.61374, 1.01128, 0.88374
Dipole moment mu (Debye): 1.7006
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1434.301
Zero-point vibrational energy (Hartree): 0.20365
Internal energy at 0 K (Hartree): -388.271492
Internal energy at 298.15 K (Hartree): -388.261609
Enthalpy at 298.15 K (Hartree): -388.260665
Free energy at 298.15 K (Hartree): -388.305937
Heat capacity at 298.15 K (cal/mol K): 37.567
Atomization energy at 0 K (kcal/mol): -2151.6750227351
Atomization energy at 298.15 K (kcal/mol): -2165.9150844721
Atomization enthalpy at 298.15 K (kcal/mol): -2178.95597651
Atomization free energy at 298.15 K (kcal/mol): -1997.292748519