Molecule SMILES: CC(C)C1OC2CC1C2
Rotational constants A, B, C (GHz): 3.17481, 1.23076, 1.06978
Dipole moment mu (Debye): 1.4959
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1253.1307
Zero-point vibrational energy (Hartree): 0.206739
Internal energy at 0 K (Hartree): -388.279194
Internal energy at 298.15 K (Hartree): -388.270542
Enthalpy at 298.15 K (Hartree): -388.269598
Free energy at 298.15 K (Hartree): -388.312324
Heat capacity at 298.15 K (cal/mol K): 34.466
Atomization energy at 0 K (kcal/mol): -2156.5080970531
Atomization energy at 298.15 K (kcal/mol): -2171.520622369
Atomization enthalpy at 298.15 K (kcal/mol): -2184.561514407
Atomization free energy at 298.15 K (kcal/mol): -2001.300648502