Molecule SMILES: CC1C2CC3C2N3C1=O
Rotational constants A, B, C (GHz): 2.68768, 1.90831, 1.43155
Dipole moment mu (Debye): 4.0455
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 951.036
Zero-point vibrational energy (Hartree): 0.14901
Internal energy at 0 K (Hartree): -401.941714
Internal energy at 298.15 K (Hartree): -401.934464
Enthalpy at 298.15 K (Hartree): -401.93352
Free energy at 298.15 K (Hartree): -401.973221
Heat capacity at 298.15 K (cal/mol K): 28.919
Atomization energy at 0 K (kcal/mol): -1796.8174282171
Atomization energy at 298.15 K (kcal/mol): -1808.2663299221
Atomization enthalpy at 298.15 K (kcal/mol): -1818.342241935
Atomization free energy at 298.15 K (kcal/mol): -1673.7108300701