Molecule SMILES: CC(C)CC1(CC1)OC
Rotational constants A, B, C (GHz): 2.26554, 1.07774, 0.96339
Dipole moment mu (Debye): 1.0099
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1445.6209
Zero-point vibrational energy (Hartree): 0.226289
Internal energy at 0 K (Hartree): -389.472313
Internal energy at 298.15 K (Hartree): -389.461317
Enthalpy at 298.15 K (Hartree): -389.460373
Free energy at 298.15 K (Hartree): -389.508237
Heat capacity at 298.15 K (cal/mol K): 40.934
Atomization energy at 0 K (kcal/mol): -2277.34938771
Atomization energy at 298.15 K (kcal/mol): -2292.6681374181
Atomization enthalpy at 298.15 K (kcal/mol): -2306.895021466
Atomization free energy at 298.15 K (kcal/mol): -2110.5242375331