Molecule SMILES: CC1OCC11NC1C#C
Rotational constants A, B, C (GHz): 2.72465, 1.23247, 1.07472
Dipole moment mu (Debye): 1.5846
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1193.3152
Zero-point vibrational energy (Hartree): 0.145552
Internal energy at 0 K (Hartree): -401.865811
Internal energy at 298.15 K (Hartree): -401.856816
Enthalpy at 298.15 K (Hartree): -401.855872
Free energy at 298.15 K (Hartree): -401.899765
Heat capacity at 298.15 K (cal/mol K): 33.415
Atomization energy at 0 K (kcal/mol): -1749.1876125901
Atomization energy at 298.15 K (kcal/mol): -1759.54151109
Atomization enthalpy at 298.15 K (kcal/mol): -1769.617423103
Atomization free energy at 298.15 K (kcal/mol): -1627.616528966