Molecule SMILES: C1C2CCC=C3COC123
Rotational constants A, B, C (GHz): 2.76339, 1.80474, 1.28159
Dipole moment mu (Debye): 1.5553
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1016.8719
Zero-point vibrational energy (Hartree): 0.16117
Internal energy at 0 K (Hartree): -385.860365
Internal energy at 298.15 K (Hartree): -385.853163
Enthalpy at 298.15 K (Hartree): -385.852219
Free energy at 298.15 K (Hartree): -385.891551
Heat capacity at 298.15 K (cal/mol K): 29.686
Atomization energy at 0 K (kcal/mol): -1894.3743699201
Atomization energy at 298.15 K (kcal/mol): -1906.7425723101
Atomization enthalpy at 298.15 K (kcal/mol): -1917.411480328
Atomization free energy at 298.15 K (kcal/mol): -1764.6889674171