Molecule SMILES: CC#CC12NC1CC=C2
Rotational constants A, B, C (GHz): 4.36246, 0.91624, 0.84431
Dipole moment mu (Debye): 1.7286
Isotropic polarizability alpha (Bohr^3): 88.68
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1430.78
Zero-point vibrational energy (Hartree): 0.147707
Internal energy at 0 K (Hartree): -364.773319
Internal energy at 298.15 K (Hartree): -364.76463
Enthalpy at 298.15 K (Hartree): -364.763686
Free energy at 298.15 K (Hartree): -364.809111
Heat capacity at 298.15 K (cal/mol K): 31.953
Atomization energy at 0 K (kcal/mol): -1827.823902925
Atomization energy at 298.15 K (kcal/mol): -1838.3704466881
Atomization enthalpy at 298.15 K (kcal/mol): -1848.446358701
Atomization free energy at 298.15 K (kcal/mol): -1707.662204515