Molecule SMILES: CC1CC2OC(C1)C=C2
Rotational constants A, B, C (GHz): 2.91916, 1.52436, 1.35591
Dipole moment mu (Debye): 1.5728
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1059.2835
Zero-point vibrational energy (Hartree): 0.185457
Internal energy at 0 K (Hartree): -387.108833
Internal energy at 298.15 K (Hartree): -387.101379
Enthalpy at 298.15 K (Hartree): -387.100435
Free energy at 298.15 K (Hartree): -387.140215
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -2049.9476562181
Atomization energy at 298.15 K (kcal/mol): -2063.9348318281
Atomization enthalpy at 298.15 K (kcal/mol): -2075.789731856
Atomization free energy at 298.15 K (kcal/mol): -1907.0142837071