Molecule SMILES: CC1C2NC2CNC1=O
Rotational constants A, B, C (GHz): 2.40379, 1.79166, 1.17315
Dipole moment mu (Debye): 4.6998
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1073.0527
Zero-point vibrational energy (Hartree): 0.161942
Internal energy at 0 K (Hartree): -419.231721
Internal energy at 298.15 K (Hartree): -419.223556
Enthalpy at 298.15 K (Hartree): -419.222612
Free energy at 298.15 K (Hartree): -419.264597
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1829.852639522
Atomization energy at 298.15 K (kcal/mol): -1841.615295727
Atomization enthalpy at 298.15 K (kcal/mol): -1852.284203745
Atomization free energy at 298.15 K (kcal/mol): -1700.611513391