Molecule SMILES: CC1OC(=N)C1(C)C#C
Rotational constants A, B, C (GHz): 1.97338, 1.58237, 1.22573
Dipole moment mu (Debye): 2.674
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1130.7745
Zero-point vibrational energy (Hartree): 0.145093
Internal energy at 0 K (Hartree): -401.921335
Internal energy at 298.15 K (Hartree): -401.911881
Enthalpy at 298.15 K (Hartree): -401.910937
Free energy at 298.15 K (Hartree): -401.955301
Heat capacity at 298.15 K (cal/mol K): 35.143
Atomization energy at 0 K (kcal/mol): -1784.029422306
Atomization energy at 298.15 K (kcal/mol): -1794.095294175
Atomization enthalpy at 298.15 K (kcal/mol): -1804.171206188
Atomization free energy at 298.15 K (kcal/mol): -1662.46586879