Molecule SMILES: CC1CCC2OC1C=C2
Rotational constants A, B, C (GHz): 2.6472, 1.71047, 1.4332
Dipole moment mu (Debye): 1.5191
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1021.9969
Zero-point vibrational energy (Hartree): 0.185491
Internal energy at 0 K (Hartree): -387.108906
Internal energy at 298.15 K (Hartree): -387.101416
Enthalpy at 298.15 K (Hartree): -387.100472
Free energy at 298.15 K (Hartree): -387.140303
Heat capacity at 298.15 K (cal/mol K): 31.158
Atomization energy at 0 K (kcal/mol): -2049.993464375
Atomization energy at 298.15 K (kcal/mol): -2063.958049661
Atomization enthalpy at 298.15 K (kcal/mol): -2075.812949689
Atomization free energy at 298.15 K (kcal/mol): -1907.0695044991