Molecule SMILES: CC12NC1CC2NC=O
Rotational constants A, B, C (GHz): 3.01525, 1.11082, 0.98087
Dipole moment mu (Debye): 4.0054
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1269.0672
Zero-point vibrational energy (Hartree): 0.159749
Internal energy at 0 K (Hartree): -419.196666
Internal energy at 298.15 K (Hartree): -419.18788
Enthalpy at 298.15 K (Hartree): -419.186936
Free energy at 298.15 K (Hartree): -419.230719
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1807.855311527
Atomization energy at 298.15 K (kcal/mol): -1819.2282846431
Atomization enthalpy at 298.15 K (kcal/mol): -1829.897192661
Atomization free energy at 298.15 K (kcal/mol): -1679.3527634891