Molecule SMILES: OCC#CC1C2CCN12
Rotational constants A, B, C (GHz): 3.80651, 0.81686, 0.77
Dipole moment mu (Debye): 1.3578
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1522.7245
Zero-point vibrational energy (Hartree): 0.147498
Internal energy at 0 K (Hartree): -401.859979
Internal energy at 298.15 K (Hartree): -401.851084
Enthalpy at 298.15 K (Hartree): -401.85014
Free energy at 298.15 K (Hartree): -401.895181
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1745.5279801021
Atomization energy at 298.15 K (kcal/mol): -1755.9446295021
Atomization enthalpy at 298.15 K (kcal/mol): -1766.020541515
Atomization free energy at 298.15 K (kcal/mol): -1624.7400277101