Molecule SMILES: CC1NC2(COC12)C#C
Rotational constants A, B, C (GHz): 3.16248, 1.33979, 1.10056
Dipole moment mu (Debye): 1.9881
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1138.4201
Zero-point vibrational energy (Hartree): 0.146624
Internal energy at 0 K (Hartree): -401.867225
Internal energy at 298.15 K (Hartree): -401.858752
Enthalpy at 298.15 K (Hartree): -401.857807
Free energy at 298.15 K (Hartree): -401.900106
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1750.074910316
Atomization energy at 298.15 K (kcal/mol): -1760.756368514
Atomization enthalpy at 298.15 K (kcal/mol): -1770.831653018
Atomization free energy at 298.15 K (kcal/mol): -1627.830509535