Molecule SMILES: CC#CC1OC1C1CO1
Rotational constants A, B, C (GHz): 2.82244, 0.88985, 0.73192
Dipole moment mu (Debye): 3.5932
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1556.6449
Zero-point vibrational energy (Hartree): 0.133082
Internal energy at 0 K (Hartree): -421.750876
Internal energy at 298.15 K (Hartree): -421.741411
Enthalpy at 298.15 K (Hartree): -421.740467
Free energy at 298.15 K (Hartree): -421.787566
Heat capacity at 298.15 K (cal/mol K): 32.497
Atomization energy at 0 K (kcal/mol): -1689.3358041701
Atomization energy at 298.15 K (kcal/mol): -1698.5062206961
Atomization enthalpy at 298.15 K (kcal/mol): -1707.9891367041
Atomization free energy at 298.15 K (kcal/mol): -1576.2191493031