Molecule SMILES: O=CC1COC1CC#C
Rotational constants A, B, C (GHz): 2.73294, 1.14489, 0.85656
Dipole moment mu (Debye): 2.638
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1312.8252
Zero-point vibrational energy (Hartree): 0.132847
Internal energy at 0 K (Hartree): -421.773392
Internal energy at 298.15 K (Hartree): -421.764081
Enthalpy at 298.15 K (Hartree): -421.763137
Free energy at 298.15 K (Hartree): -421.809004
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -1703.4647968141
Atomization energy at 298.15 K (kcal/mol): -1712.731849726
Atomization enthalpy at 298.15 K (kcal/mol): -1722.214765734
Atomization free energy at 298.15 K (kcal/mol): -1589.671687245