Molecule SMILES: CC1OC2C=CCCC12
Rotational constants A, B, C (GHz): 2.97542, 1.42427, 1.1187
Dipole moment mu (Debye): 1.8577
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1158.2584
Zero-point vibrational energy (Hartree): 0.1845
Internal energy at 0 K (Hartree): -387.093769
Internal energy at 298.15 K (Hartree): -387.085678
Enthalpy at 298.15 K (Hartree): -387.084734
Free energy at 298.15 K (Hartree): -387.126431
Heat capacity at 298.15 K (cal/mol K): 31.921
Atomization energy at 0 K (kcal/mol): -2040.4948606421
Atomization energy at 298.15 K (kcal/mol): -2054.082313019
Atomization enthalpy at 298.15 K (kcal/mol): -2065.937213047
Atomization free energy at 298.15 K (kcal/mol): -1898.364699651