Molecule SMILES: CC12C3CC1N3C2C#C
Rotational constants A, B, C (GHz): 3.10655, 1.46754, 1.21793
Dipole moment mu (Debye): 2.1079
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1069.2214
Zero-point vibrational energy (Hartree): 0.146357
Internal energy at 0 K (Hartree): -364.683967
Internal energy at 298.15 K (Hartree): -364.675967
Enthalpy at 298.15 K (Hartree): -364.675023
Free energy at 298.15 K (Hartree): -364.716161
Heat capacity at 298.15 K (cal/mol K): 31.541
Atomization energy at 0 K (kcal/mol): -1771.754718757
Atomization energy at 298.15 K (kcal/mol): -1782.7336162211
Atomization enthalpy at 298.15 K (kcal/mol): -1792.809528234
Atomization free energy at 298.15 K (kcal/mol): -1649.3352429651