Molecule SMILES: C#CC1CN1C1COC1
Rotational constants A, B, C (GHz): 3.07133, 1.13016, 0.92078
Dipole moment mu (Debye): 2.4343
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1273.2786
Zero-point vibrational energy (Hartree): 0.146344
Internal energy at 0 K (Hartree): -401.850495
Internal energy at 298.15 K (Hartree): -401.841765
Enthalpy at 298.15 K (Hartree): -401.84082
Free energy at 298.15 K (Hartree): -401.884953
Heat capacity at 298.15 K (cal/mol K): 31.907
Atomization energy at 0 K (kcal/mol): -1739.5766847461
Atomization energy at 298.15 K (kcal/mol): -1750.0968731311
Atomization enthalpy at 298.15 K (kcal/mol): -1760.172157635
Atomization free energy at 298.15 K (kcal/mol): -1618.321865658