Molecule SMILES: CC1(C=CCCO1)C
Rotational constants A, B, C (GHz): 3.25081, 1.81282, 1.59515
Dipole moment mu (Debye): 1.0541
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 931.7382
Zero-point vibrational energy (Hartree): 0.177117
Internal energy at 0 K (Hartree): -349.022119
Internal energy at 298.15 K (Hartree): -349.014048
Enthalpy at 298.15 K (Hartree): -349.013104
Free energy at 298.15 K (Hartree): -349.053862
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1899.38189174
Atomization energy at 298.15 K (kcal/mol): -1912.092714044
Atomization enthalpy at 298.15 K (kcal/mol): -1923.355245576
Atomization free energy at 298.15 K (kcal/mol): -1765.802168383