Molecule SMILES: CC#CC1COC(C)=N1
Rotational constants A, B, C (GHz): 4.06441, 0.80725, 0.73976
Dipole moment mu (Debye): 1.2453
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1597.7697
Zero-point vibrational energy (Hartree): 0.146444
Internal energy at 0 K (Hartree): -401.949739
Internal energy at 298.15 K (Hartree): -401.939953
Enthalpy at 298.15 K (Hartree): -401.939009
Free energy at 298.15 K (Hartree): -401.987209
Heat capacity at 298.15 K (cal/mol K): 33.229
Atomization energy at 0 K (kcal/mol): -1801.8531879421
Atomization energy at 298.15 K (kcal/mol): -1811.7107268231
Atomization enthalpy at 298.15 K (kcal/mol): -1821.786638836
Atomization free energy at 298.15 K (kcal/mol): -1682.4884259621