Molecule SMILES: CC1=CCC2NC12
Rotational constants A, B, C (GHz): 4.77815, 2.65915, 1.93099
Dipole moment mu (Debye): 1.4841
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 699.4324
Zero-point vibrational energy (Hartree): 0.138383
Internal energy at 0 K (Hartree): -288.628466
Internal energy at 298.15 K (Hartree): -288.622198
Enthalpy at 298.15 K (Hartree): -288.621254
Free energy at 298.15 K (Hartree): -288.658226
Heat capacity at 298.15 K (cal/mol K): 24.413
Atomization energy at 0 K (kcal/mol): -1544.623443644
Atomization energy at 298.15 K (kcal/mol): -1554.9108261901
Atomization enthalpy at 298.15 K (kcal/mol): -1563.802001211
Atomization free energy at 298.15 K (kcal/mol): -1438.9308477561