Molecule SMILES: C#CC1COC2CN1C2
Rotational constants A, B, C (GHz): 3.4125, 1.39003, 1.20482
Dipole moment mu (Debye): 0.4046
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1059.7535
Zero-point vibrational energy (Hartree): 0.148869
Internal energy at 0 K (Hartree): -401.863719
Internal energy at 298.15 K (Hartree): -401.856221
Enthalpy at 298.15 K (Hartree): -401.855276
Free energy at 298.15 K (Hartree): -401.895507
Heat capacity at 298.15 K (cal/mol K): 30.101
Atomization energy at 0 K (kcal/mol): -1747.8748637621
Atomization energy at 298.15 K (kcal/mol): -1759.168143235
Atomization enthalpy at 298.15 K (kcal/mol): -1769.243427739
Atomization free energy at 298.15 K (kcal/mol): -1624.944595644