Molecule SMILES: CC1C2NC=CC(=O)C12
Rotational constants A, B, C (GHz): 2.25612, 1.77759, 1.35403
Dipole moment mu (Debye): 5.5752
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1017.6446
Zero-point vibrational energy (Hartree): 0.149491
Internal energy at 0 K (Hartree): -401.974468
Internal energy at 298.15 K (Hartree): -401.966401
Enthalpy at 298.15 K (Hartree): -401.965457
Free energy at 298.15 K (Hartree): -402.006883
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1817.370858003
Atomization energy at 298.15 K (kcal/mol): -1828.3070848551
Atomization enthalpy at 298.15 K (kcal/mol): -1838.382996868
Atomization free energy at 298.15 K (kcal/mol): -1694.8340380281