Molecule SMILES: CC1C(OC=O)C1C#C
Rotational constants A, B, C (GHz): 2.16209, 1.35167, 1.04801
Dipole moment mu (Debye): 3.8066
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1199.0398
Zero-point vibrational energy (Hartree): 0.132763
Internal energy at 0 K (Hartree): -421.798663
Internal energy at 298.15 K (Hartree): -421.789175
Enthalpy at 298.15 K (Hartree): -421.788231
Free energy at 298.15 K (Hartree): -421.833359
Heat capacity at 298.15 K (cal/mol K): 33.787
Atomization energy at 0 K (kcal/mol): -1719.322576753
Atomization energy at 298.15 K (kcal/mol): -1728.478560572
Atomization enthalpy at 298.15 K (kcal/mol): -1737.96147658
Atomization free energy at 298.15 K (kcal/mol): -1604.95466894