Molecule SMILES: Cc1c(nn(n1)C=O)C
Rotational constants A, B, C (GHz): 3.41193, 1.18715, 0.89043
Dipole moment mu (Debye): 4.2888
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1266.2708
Zero-point vibrational energy (Hartree): 0.123725
Internal energy at 0 K (Hartree): -434.105695
Internal energy at 298.15 K (Hartree): -434.096969
Enthalpy at 298.15 K (Hartree): -434.096025
Free energy at 298.15 K (Hartree): -434.139515
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1602.508638858
Atomization energy at 298.15 K (kcal/mol): -1611.252976773
Atomization enthalpy at 298.15 K (kcal/mol): -1620.142896776
Atomization free energy at 298.15 K (kcal/mol): -1493.608216962