Molecule SMILES: OC12CC(C1)OC2C#C
Rotational constants A, B, C (GHz): 2.70485, 1.63982, 1.27559
Dipole moment mu (Debye): 1.3942
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1010.8677
Zero-point vibrational energy (Hartree): 0.13506
Internal energy at 0 K (Hartree): -421.761095
Internal energy at 298.15 K (Hartree): -421.753198
Enthalpy at 298.15 K (Hartree): -421.752254
Free energy at 298.15 K (Hartree): -421.793153
Heat capacity at 298.15 K (cal/mol K): 31.414
Atomization energy at 0 K (kcal/mol): -1695.7483186411
Atomization energy at 298.15 K (kcal/mol): -1705.902669279
Atomization enthalpy at 298.15 K (kcal/mol): -1715.385585287
Atomization free energy at 298.15 K (kcal/mol): -1579.725042086