Molecule SMILES: CC1C2C3N2C1C3=O
Rotational constants A, B, C (GHz): 3.24914, 2.39949, 1.77352
Dipole moment mu (Debye): 3.1168
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 768.2297
Zero-point vibrational energy (Hartree): 0.119496
Internal energy at 0 K (Hartree): -362.622149
Internal energy at 298.15 K (Hartree): -362.615656
Enthalpy at 298.15 K (Hartree): -362.614712
Free energy at 298.15 K (Hartree): -362.652664
Heat capacity at 298.15 K (cal/mol K): 25.06
Atomization energy at 0 K (kcal/mol): -1500.478185494
Atomization energy at 298.15 K (kcal/mol): -1509.735825771
Atomization enthalpy at 298.15 K (kcal/mol): -1518.033377278
Atomization free energy at 298.15 K (kcal/mol): -1399.2471785961