Molecule SMILES: OC1(CC#C)CC2OC12
Rotational constants A, B, C (GHz): 4.06111, 1.0906, 1.03935
Dipole moment mu (Debye): 2.8932
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1173.4555
Zero-point vibrational energy (Hartree): 0.13324
Internal energy at 0 K (Hartree): -421.745082
Internal energy at 298.15 K (Hartree): -421.736552
Enthalpy at 298.15 K (Hartree): -421.735607
Free energy at 298.15 K (Hartree): -421.778167
Heat capacity at 298.15 K (cal/mol K): 32.805
Atomization energy at 0 K (kcal/mol): -1685.7000170241
Atomization energy at 298.15 K (kcal/mol): -1695.4571544651
Atomization enthalpy at 298.15 K (kcal/mol): -1704.939442964
Atomization free energy at 298.15 K (kcal/mol): -1570.321192212