Molecule SMILES: C1COC(O1)C#CC#N
Rotational constants A, B, C (GHz): 4.48025, 0.77442, 0.76455
Dipole moment mu (Debye): 4.498
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1466.0144
Zero-point vibrational energy (Hartree): 0.10145
Internal energy at 0 K (Hartree): -436.658716
Internal energy at 298.15 K (Hartree): -436.650513
Enthalpy at 298.15 K (Hartree): -436.649569
Free energy at 298.15 K (Hartree): -436.693655
Heat capacity at 298.15 K (cal/mol K): 27.92
Atomization energy at 0 K (kcal/mol): -1483.2430233001
Atomization energy at 298.15 K (kcal/mol): -1490.539070443
Atomization enthalpy at 298.15 K (kcal/mol): -1498.242998436
Atomization free energy at 298.15 K (kcal/mol): -1388.775935913