Molecule SMILES: C1NC11C=C2CC3C2C13
Rotational constants A, B, C (GHz): 4.0662, 1.46641, 1.34074
Dipole moment mu (Debye): 2.3953
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 993.1177
Zero-point vibrational energy (Hartree): 0.148998
Internal energy at 0 K (Hartree): -364.677739
Internal energy at 298.15 K (Hartree): -364.671027
Enthalpy at 298.15 K (Hartree): -364.670083
Free energy at 298.15 K (Hartree): -364.708516
Heat capacity at 298.15 K (cal/mol K): 28.306
Atomization energy at 0 K (kcal/mol): -1767.846592705
Atomization energy at 298.15 K (kcal/mol): -1779.633721761
Atomization enthalpy at 298.15 K (kcal/mol): -1789.709633774
Atomization free energy at 298.15 K (kcal/mol): -1644.53793666