Molecule SMILES: CC(C)CCC1OC1C
Rotational constants A, B, C (GHz): 3.59006, 0.66166, 0.607
Dipole moment mu (Debye): 1.7493
Isotropic polarizability alpha (Bohr^3): 90.43
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 1970.4816
Zero-point vibrational energy (Hartree): 0.226428
Internal energy at 0 K (Hartree): -389.488265
Internal energy at 298.15 K (Hartree): -389.477097
Enthalpy at 298.15 K (Hartree): -389.476153
Free energy at 298.15 K (Hartree): -389.525506
Heat capacity at 298.15 K (cal/mol K): 40.482
Atomization energy at 0 K (kcal/mol): -2287.3594112781
Atomization energy at 298.15 K (kcal/mol): -2302.5702294381
Atomization enthalpy at 298.15 K (kcal/mol): -2316.797113486
Atomization free energy at 298.15 K (kcal/mol): -2121.3606904541