Molecule SMILES: OC1(COCC1=O)C#C
Rotational constants A, B, C (GHz): 2.0605, 1.66699, 1.423
Dipole moment mu (Debye): 0.8941
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 997.2366
Zero-point vibrational energy (Hartree): 0.110179
Internal energy at 0 K (Hartree): -457.732506
Internal energy at 298.15 K (Hartree): -457.723994
Enthalpy at 298.15 K (Hartree): -457.72305
Free energy at 298.15 K (Hartree): -457.765647
Heat capacity at 298.15 K (cal/mol K): 31.509
Atomization energy at 0 K (kcal/mol): -1541.4752309911
Atomization energy at 298.15 K (kcal/mol): -1549.465930597
Atomization enthalpy at 298.15 K (kcal/mol): -1557.762854595
Atomization free energy at 298.15 K (kcal/mol): -1439.246484783