Molecule SMILES: OC1C2N3CC3C12C#C
Rotational constants A, B, C (GHz): 2.74408, 1.52674, 1.19822
Dipole moment mu (Debye): 1.4816
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1046.9458
Zero-point vibrational energy (Hartree): 0.122585
Internal energy at 0 K (Hartree): -400.609969
Internal energy at 298.15 K (Hartree): -400.601968
Enthalpy at 298.15 K (Hartree): -400.601024
Free energy at 298.15 K (Hartree): -400.642087
Heat capacity at 298.15 K (cal/mol K): 31.456
Atomization energy at 0 K (kcal/mol): -1588.987074926
Atomization energy at 298.15 K (kcal/mol): -1598.1876118841
Atomization enthalpy at 298.15 K (kcal/mol): -1607.077531887
Atomization free energy at 298.15 K (kcal/mol): -1479.63484655