Molecule SMILES: O=CC1CC1OCC#C
Rotational constants A, B, C (GHz): 1.97059, 1.59107, 0.96021
Dipole moment mu (Debye): 3.0679
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1204.2703
Zero-point vibrational energy (Hartree): 0.132554
Internal energy at 0 K (Hartree): -421.768345
Internal energy at 298.15 K (Hartree): -421.759063
Enthalpy at 298.15 K (Hartree): -421.758119
Free energy at 298.15 K (Hartree): -421.803239
Heat capacity at 298.15 K (cal/mol K): 33.323
Atomization energy at 0 K (kcal/mol): -1700.2977588911
Atomization energy at 298.15 K (kcal/mol): -1709.5830095641
Atomization enthalpy at 298.15 K (kcal/mol): -1719.0659255721
Atomization free energy at 298.15 K (kcal/mol): -1586.05409786