Molecule SMILES: CC1C2NC2C1NC=O
Rotational constants A, B, C (GHz): 2.98872, 1.17033, 1.00892
Dipole moment mu (Debye): 4.0963
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1229.6625
Zero-point vibrational energy (Hartree): 0.160095
Internal energy at 0 K (Hartree): -419.190862
Internal energy at 298.15 K (Hartree): -419.182189
Enthalpy at 298.15 K (Hartree): -419.181245
Free energy at 298.15 K (Hartree): -419.22488
Heat capacity at 298.15 K (cal/mol K): 32.277
Atomization energy at 0 K (kcal/mol): -1804.213249291
Atomization energy at 298.15 K (kcal/mol): -1815.657130924
Atomization enthalpy at 298.15 K (kcal/mol): -1826.326038942
Atomization free energy at 298.15 K (kcal/mol): -1675.688738438