Molecule SMILES: CC1(CCC2NC12)C#C
Rotational constants A, B, C (GHz): 2.5379, 1.48564, 1.30994
Dipole moment mu (Debye): 1.2097
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1087.8322
Zero-point vibrational energy (Hartree): 0.171372
Internal energy at 0 K (Hartree): -365.972096
Internal energy at 298.15 K (Hartree): -365.963559
Enthalpy at 298.15 K (Hartree): -365.962615
Free energy at 298.15 K (Hartree): -366.00468
Heat capacity at 298.15 K (cal/mol K): 34.056
Atomization energy at 0 K (kcal/mol): -1952.2156395041
Atomization energy at 298.15 K (kcal/mol): -1964.634670123
Atomization enthalpy at 298.15 K (kcal/mol): -1975.896574146
Atomization free energy at 298.15 K (kcal/mol): -1816.6699304501