Molecule SMILES: O=C1CC=CC2NC12
Rotational constants A, B, C (GHz): 3.25639, 2.3367, 1.59361
Dipole moment mu (Debye): 2.904
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 798.1511
Zero-point vibrational energy (Hartree): 0.120733
Internal energy at 0 K (Hartree): -362.665043
Internal energy at 298.15 K (Hartree): -362.658616
Enthalpy at 298.15 K (Hartree): -362.657672
Free energy at 298.15 K (Hartree): -362.6956
Heat capacity at 298.15 K (cal/mol K): 25.127
Atomization energy at 0 K (kcal/mol): -1527.3945565401
Atomization energy at 298.15 K (kcal/mol): -1536.6936124111
Atomization enthalpy at 298.15 K (kcal/mol): -1544.991163918
Atomization free energy at 298.15 K (kcal/mol): -1426.1899050201