Molecule SMILES: CC1C2NC2C=C1C=O
Rotational constants A, B, C (GHz): 3.11007, 1.39073, 1.06156
Dipole moment mu (Debye): 4.0944
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1128.4141
Zero-point vibrational energy (Hartree): 0.148345
Internal energy at 0 K (Hartree): -401.946705
Internal energy at 298.15 K (Hartree): -401.938692
Enthalpy at 298.15 K (Hartree): -401.937747
Free energy at 298.15 K (Hartree): -401.979183
Heat capacity at 298.15 K (cal/mol K): 30.737
Atomization energy at 0 K (kcal/mol): -1799.949325636
Atomization energy at 298.15 K (kcal/mol): -1810.9194379741
Atomization enthalpy at 298.15 K (kcal/mol): -1820.994722478
Atomization free energy at 298.15 K (kcal/mol): -1677.452038728