Molecule SMILES: C1NC11C=CC2CC12
Rotational constants A, B, C (GHz): 4.09783, 1.9938, 1.62221
Dipole moment mu (Debye): 1.7326
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 827.8433
Zero-point vibrational energy (Hartree): 0.144452
Internal energy at 0 K (Hartree): -326.693125
Internal energy at 298.15 K (Hartree): -326.686734
Enthalpy at 298.15 K (Hartree): -326.68579
Free energy at 298.15 K (Hartree): -326.723314
Heat capacity at 298.15 K (cal/mol K): 26.274
Atomization energy at 0 K (kcal/mol): -1681.349497127
Atomization energy at 298.15 K (kcal/mol): -1692.448876319
Atomization enthalpy at 298.15 K (kcal/mol): -1701.932419836
Atomization free energy at 298.15 K (kcal/mol): -1566.798984195