Molecule SMILES: CC1OC(=O)C(=C1)C#C
Rotational constants A, B, C (GHz): 3.08681, 1.27228, 0.95289
Dipole moment mu (Debye): 4.5873
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1199.3327
Zero-point vibrational energy (Hartree): 0.111358
Internal energy at 0 K (Hartree): -420.650602
Internal energy at 298.15 K (Hartree): -420.642384
Enthalpy at 298.15 K (Hartree): -420.641439
Free energy at 298.15 K (Hartree): -420.683475
Heat capacity at 298.15 K (cal/mol K): 30.553
Atomization energy at 0 K (kcal/mol): -1626.755586618
Atomization energy at 298.15 K (kcal/mol): -1634.931401379
Atomization enthalpy at 298.15 K (kcal/mol): -1643.227697868
Atomization free energy at 298.15 K (kcal/mol): -1524.61469167