Molecule SMILES: Cc1nnn(n1)C=O
Rotational constants A, B, C (GHz): 7.50075, 1.37457, 1.17011
Dipole moment mu (Debye): 3.6563
Isotropic polarizability alpha (Bohr^3): 59.7
HOMO energy (Hartree): -0.2956
LUMO energy (Hartree): -0.0863
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 950.6413
Zero-point vibrational energy (Hartree): 0.083702
Internal energy at 0 K (Hartree): -410.842866
Internal energy at 298.15 K (Hartree): -410.835841
Enthalpy at 298.15 K (Hartree): -410.834897
Free energy at 298.15 K (Hartree): -410.874758
Heat capacity at 298.15 K (cal/mol K): 23.741
Atomization energy at 0 K (kcal/mol): -1193.167575415
Atomization energy at 298.15 K (kcal/mol): -1199.423840145
Atomization enthalpy at 298.15 K (kcal/mol): -1205.942403637
Atomization free energy at 298.15 K (kcal/mol): -1111.932770311