Molecule SMILES: O=CCC1CC1C#C
Rotational constants A, B, C (GHz): 4.26228, 1.09203, 0.93998
Dipole moment mu (Debye): 2.5443
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1198.6251
Zero-point vibrational energy (Hartree): 0.127914
Internal energy at 0 K (Hartree): -346.566012
Internal energy at 298.15 K (Hartree): -346.557561
Enthalpy at 298.15 K (Hartree): -346.556616
Free energy at 298.15 K (Hartree): -346.599811
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1613.855884105
Atomization energy at 298.15 K (kcal/mol): -1622.7740420131
Atomization enthalpy at 298.15 K (kcal/mol): -1631.663962016
Atomization free energy at 298.15 K (kcal/mol): -1508.308242796