Molecule SMILES: CC1NC2COC12C#C
Rotational constants A, B, C (GHz): 2.27276, 1.62466, 1.28922
Dipole moment mu (Debye): 2.3328
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1069.4871
Zero-point vibrational energy (Hartree): 0.146488
Internal energy at 0 K (Hartree): -401.866338
Internal energy at 298.15 K (Hartree): -401.857841
Enthalpy at 298.15 K (Hartree): -401.856897
Free energy at 298.15 K (Hartree): -401.899232
Heat capacity at 298.15 K (cal/mol K): 32.678
Atomization energy at 0 K (kcal/mol): -1749.518309833
Atomization energy at 298.15 K (kcal/mol): -1760.1847078151
Atomization enthalpy at 298.15 K (kcal/mol): -1770.260619828
Atomization free energy at 298.15 K (kcal/mol): -1627.282066669