Molecule SMILES: CC(C)CC1OCC1C
Rotational constants A, B, C (GHz): 2.87412, 0.88115, 0.79494
Dipole moment mu (Debye): 1.6051
Isotropic polarizability alpha (Bohr^3): 89.48
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1625.9062
Zero-point vibrational energy (Hartree): 0.227427
Internal energy at 0 K (Hartree): -389.486352
Internal energy at 298.15 K (Hartree): -389.475541
Enthalpy at 298.15 K (Hartree): -389.474597
Free energy at 298.15 K (Hartree): -389.523672
Heat capacity at 298.15 K (cal/mol K): 39.335
Atomization energy at 0 K (kcal/mol): -2286.1589865611
Atomization energy at 298.15 K (kcal/mol): -2301.5938254341
Atomization enthalpy at 298.15 K (kcal/mol): -2315.820709482
Atomization free energy at 298.15 K (kcal/mol): -2120.209838948