Molecule SMILES: O=C1C2CCC1(O2)C#C
Rotational constants A, B, C (GHz): 2.70012, 1.6086, 1.28445
Dipole moment mu (Debye): 2.4359
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 999.4218
Zero-point vibrational energy (Hartree): 0.111673
Internal energy at 0 K (Hartree): -420.579086
Internal energy at 298.15 K (Hartree): -420.5715
Enthalpy at 298.15 K (Hartree): -420.570556
Free energy at 298.15 K (Hartree): -420.611092
Heat capacity at 298.15 K (cal/mol K): 29.201
Atomization energy at 0 K (kcal/mol): -1581.8786529741
Atomization energy at 298.15 K (kcal/mol): -1590.4510534231
Atomization enthalpy at 298.15 K (kcal/mol): -1598.747977421
Atomization free energy at 298.15 K (kcal/mol): -1479.1937077231