Molecule SMILES: OC(C1CC1)C(=O)C#C
Rotational constants A, B, C (GHz): 2.15406, 1.44004, 0.91626
Dipole moment mu (Debye): 3.1935
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1244.0643
Zero-point vibrational energy (Hartree): 0.133037
Internal energy at 0 K (Hartree): -421.785492
Internal energy at 298.15 K (Hartree): -421.776179
Enthalpy at 298.15 K (Hartree): -421.775235
Free energy at 298.15 K (Hartree): -421.820248
Heat capacity at 298.15 K (cal/mol K): 33.92
Atomization energy at 0 K (kcal/mol): -1711.057655714
Atomization energy at 298.15 K (kcal/mol): -1720.3234536081
Atomization enthalpy at 298.15 K (kcal/mol): -1729.806369616
Atomization free energy at 298.15 K (kcal/mol): -1596.7273984411