Molecule SMILES: COCC1(C)CCC=C1
Rotational constants A, B, C (GHz): 2.81748, 1.04972, 0.97072
Dipole moment mu (Debye): 1.0587
Isotropic polarizability alpha (Bohr^3): 88.02
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1389.6855
Zero-point vibrational energy (Hartree): 0.205088
Internal energy at 0 K (Hartree): -388.296899
Internal energy at 298.15 K (Hartree): -388.287012
Enthalpy at 298.15 K (Hartree): -388.286068
Free energy at 298.15 K (Hartree): -388.331899
Heat capacity at 298.15 K (cal/mol K): 36.686
Atomization energy at 0 K (kcal/mol): -2167.618143898
Atomization energy at 298.15 K (kcal/mol): -2181.8556955991
Atomization enthalpy at 298.15 K (kcal/mol): -2194.896587637
Atomization free energy at 298.15 K (kcal/mol): -2013.5841371771