Molecule SMILES: CC1OCC2NC12C#C
Rotational constants A, B, C (GHz): 2.55393, 1.56129, 1.18314
Dipole moment mu (Debye): 2.3109
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1087.6138
Zero-point vibrational energy (Hartree): 0.14724
Internal energy at 0 K (Hartree): -401.89714
Internal energy at 298.15 K (Hartree): -401.888755
Enthalpy at 298.15 K (Hartree): -401.887811
Free energy at 298.15 K (Hartree): -401.92981
Heat capacity at 298.15 K (cal/mol K): 32.418
Atomization energy at 0 K (kcal/mol): -1768.846842051
Atomization energy at 298.15 K (kcal/mol): -1779.583521041
Atomization enthalpy at 298.15 K (kcal/mol): -1789.659433054
Atomization free energy at 298.15 K (kcal/mol): -1646.470036871