Molecule SMILES: CC(C)C1OCCC1C
Rotational constants A, B, C (GHz): 2.44068, 1.26585, 0.97972
Dipole moment mu (Debye): 1.3481
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1357.8582
Zero-point vibrational energy (Hartree): 0.228668
Internal energy at 0 K (Hartree): -389.512374
Internal energy at 298.15 K (Hartree): -389.502057
Enthalpy at 298.15 K (Hartree): -389.501113
Free energy at 298.15 K (Hartree): -389.547649
Heat capacity at 298.15 K (cal/mol K): 38.641
Atomization energy at 0 K (kcal/mol): -2302.4880257591
Atomization energy at 298.15 K (kcal/mol): -2318.232854078
Atomization enthalpy at 298.15 K (kcal/mol): -2332.459738126
Atomization free energy at 298.15 K (kcal/mol): -2135.255622241