Molecule SMILES: C#CCC12CC=CC1N2
Rotational constants A, B, C (GHz): 3.95688, 1.13347, 1.00067
Dipole moment mu (Debye): 1.7926
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1204.2014
Zero-point vibrational energy (Hartree): 0.147853
Internal energy at 0 K (Hartree): -364.763086
Internal energy at 298.15 K (Hartree): -364.754981
Enthalpy at 298.15 K (Hartree): -364.754036
Free energy at 298.15 K (Hartree): -364.795912
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1821.402603328
Atomization energy at 298.15 K (kcal/mol): -1832.3156123471
Atomization enthalpy at 298.15 K (kcal/mol): -1842.390896851
Atomization free energy at 298.15 K (kcal/mol): -1699.3797132241