Molecule SMILES: OC1C2CCN2C1C#C
Rotational constants A, B, C (GHz): 2.35408, 1.72738, 1.35931
Dipole moment mu (Debye): 1.2538
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1010.8009
Zero-point vibrational energy (Hartree): 0.147238
Internal energy at 0 K (Hartree): -401.859274
Internal energy at 298.15 K (Hartree): -401.850965
Enthalpy at 298.15 K (Hartree): -401.85002
Free energy at 298.15 K (Hartree): -401.892424
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1745.0855862571
Atomization energy at 298.15 K (kcal/mol): -1755.869955931
Atomization enthalpy at 298.15 K (kcal/mol): -1765.945240435
Atomization free energy at 298.15 K (kcal/mol): -1623.0099853971