Molecule SMILES: C#CC12C3C4C3N1CC24
Rotational constants A, B, C (GHz): 3.58221, 1.65448, 1.47006
Dipole moment mu (Debye): 1.7158
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 916.5417
Zero-point vibrational energy (Hartree): 0.124986
Internal energy at 0 K (Hartree): -363.479968
Internal energy at 298.15 K (Hartree): -363.47341
Enthalpy at 298.15 K (Hartree): -363.472466
Free energy at 298.15 K (Hartree): -363.51065
Heat capacity at 298.15 K (cal/mol K): 27.375
Atomization energy at 0 K (kcal/mol): -1644.08613018
Atomization energy at 298.15 K (kcal/mol): -1654.1927901341
Atomization enthalpy at 298.15 K (kcal/mol): -1663.082710137
Atomization free energy at 298.15 K (kcal/mol): -1534.0888225521