Molecule SMILES: CC1OC2C(NC12)C#C
Rotational constants A, B, C (GHz): 4.65491, 1.06057, 0.97971
Dipole moment mu (Debye): 2.1004
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1235.6801
Zero-point vibrational energy (Hartree): 0.146753
Internal energy at 0 K (Hartree): -401.866272
Internal energy at 298.15 K (Hartree): -401.857839
Enthalpy at 298.15 K (Hartree): -401.856894
Free energy at 298.15 K (Hartree): -401.899362
Heat capacity at 298.15 K (cal/mol K): 32.206
Atomization energy at 0 K (kcal/mol): -1749.476894239
Atomization energy at 298.15 K (kcal/mol): -1760.183452797
Atomization enthalpy at 298.15 K (kcal/mol): -1770.258737301
Atomization free energy at 298.15 K (kcal/mol): -1627.363642839