Molecule SMILES: C#CCC12CC3CC1N23
Rotational constants A, B, C (GHz): 4.53635, 1.14471, 1.04565
Dipole moment mu (Debye): 1.8575
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1171.1166
Zero-point vibrational energy (Hartree): 0.147829
Internal energy at 0 K (Hartree): -364.721274
Internal energy at 298.15 K (Hartree): -364.7135
Enthalpy at 298.15 K (Hartree): -364.712556
Free energy at 298.15 K (Hartree): -364.753771
Heat capacity at 298.15 K (cal/mol K): 30.498
Atomization energy at 0 K (kcal/mol): -1795.1651970201
Atomization energy at 298.15 K (kcal/mol): -1806.2859115181
Atomization enthalpy at 298.15 K (kcal/mol): -1816.361823531
Atomization free energy at 298.15 K (kcal/mol): -1672.935856455