Molecule SMILES: C#CC1C2COCOC12
Rotational constants A, B, C (GHz): 2.49174, 1.57365, 1.49718
Dipole moment mu (Debye): 2.2418
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 985.8755
Zero-point vibrational energy (Hartree): 0.136487
Internal energy at 0 K (Hartree): -421.768267
Internal energy at 298.15 K (Hartree): -421.760517
Enthalpy at 298.15 K (Hartree): -421.759572
Free energy at 298.15 K (Hartree): -421.800555
Heat capacity at 298.15 K (cal/mol K): 29.917
Atomization energy at 0 K (kcal/mol): -1700.2488131891
Atomization energy at 298.15 K (kcal/mol): -1710.4954076501
Atomization enthalpy at 298.15 K (kcal/mol): -1719.977696149
Atomization free energy at 298.15 K (kcal/mol): -1584.369863704