Molecule SMILES: CC1OC1C(=O)CC#C
Rotational constants A, B, C (GHz): 2.49327, 1.14625, 0.98101
Dipole moment mu (Debye): 2.9397
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1270.1917
Zero-point vibrational energy (Hartree): 0.131942
Internal energy at 0 K (Hartree): -421.786369
Internal energy at 298.15 K (Hartree): -421.776778
Enthalpy at 298.15 K (Hartree): -421.775833
Free energy at 298.15 K (Hartree): -421.821841
Heat capacity at 298.15 K (cal/mol K): 34.138
Atomization energy at 0 K (kcal/mol): -1711.607981107
Atomization energy at 298.15 K (kcal/mol): -1720.6993314991
Atomization enthalpy at 298.15 K (kcal/mol): -1730.181619998
Atomization free energy at 298.15 K (kcal/mol): -1597.727020278