Molecule SMILES: CC1(C)OC11CCC=C1
Rotational constants A, B, C (GHz): 3.16167, 1.26754, 1.05662
Dipole moment mu (Debye): 1.827
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1228.3618
Zero-point vibrational energy (Hartree): 0.181218
Internal energy at 0 K (Hartree): -387.10124
Internal energy at 298.15 K (Hartree): -387.092001
Enthalpy at 298.15 K (Hartree): -387.091057
Free energy at 298.15 K (Hartree): -387.135464
Heat capacity at 298.15 K (cal/mol K): 35.071
Atomization energy at 0 K (kcal/mol): -2045.1829803811
Atomization energy at 298.15 K (kcal/mol): -2058.050052426
Atomization enthalpy at 298.15 K (kcal/mol): -2069.904952454
Atomization free energy at 298.15 K (kcal/mol): -1904.032988448