Molecule SMILES: C1OC2CC3=CCCC123
Rotational constants A, B, C (GHz): 3.27536, 1.60299, 1.2581
Dipole moment mu (Debye): 1.647
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1027.8762
Zero-point vibrational energy (Hartree): 0.161036
Internal energy at 0 K (Hartree): -385.84971
Internal energy at 298.15 K (Hartree): -385.842533
Enthalpy at 298.15 K (Hartree): -385.841589
Free energy at 298.15 K (Hartree): -385.881212
Heat capacity at 298.15 K (cal/mol K): 28.981
Atomization energy at 0 K (kcal/mol): -1887.6882615251
Atomization energy at 298.15 K (kcal/mol): -1900.0721516401
Atomization enthalpy at 298.15 K (kcal/mol): -1910.741059658
Atomization free energy at 298.15 K (kcal/mol): -1758.2011518661