Molecule SMILES: CCC1C=C(C)C2OC12
Rotational constants A, B, C (GHz): 2.7589, 1.23241, 0.95173
Dipole moment mu (Debye): 1.6736
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1323.1371
Zero-point vibrational energy (Hartree): 0.182062
Internal energy at 0 K (Hartree): -387.089758
Internal energy at 298.15 K (Hartree): -387.080739
Enthalpy at 298.15 K (Hartree): -387.079795
Free energy at 298.15 K (Hartree): -387.123483
Heat capacity at 298.15 K (cal/mol K): 34.199
Atomization energy at 0 K (kcal/mol): -2037.9779220431
Atomization energy at 298.15 K (kcal/mol): -2050.9830460681
Atomization enthalpy at 298.15 K (kcal/mol): -2062.837946096
Atomization free energy at 298.15 K (kcal/mol): -1896.5148031191