Molecule SMILES: CN1C2CC3C2N3C1=O
Rotational constants A, B, C (GHz): 2.85313, 1.93578, 1.43728
Dipole moment mu (Debye): 4.8173
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 926.1726
Zero-point vibrational energy (Hartree): 0.137914
Internal energy at 0 K (Hartree): -417.998898
Internal energy at 298.15 K (Hartree): -417.991742
Enthalpy at 298.15 K (Hartree): -417.990798
Free energy at 298.15 K (Hartree): -418.030421
Heat capacity at 298.15 K (cal/mol K): 27.858
Atomization energy at 0 K (kcal/mol): -1684.096731529
Atomization energy at 298.15 K (kcal/mol): -1694.715438827
Atomization enthalpy at 298.15 K (kcal/mol): -1704.198354835
Atomization free energy at 298.15 K (kcal/mol): -1567.377547493