Molecule SMILES: Cc1c(nn[nH]1)C=O
Rotational constants A, B, C (GHz): 3.42772, 1.9096, 1.23584
Dipole moment mu (Debye): 7.2348
Isotropic polarizability alpha (Bohr^3): 63.16
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 905.7567
Zero-point vibrational energy (Hartree): 0.095772
Internal energy at 0 K (Hartree): -394.79426
Internal energy at 298.15 K (Hartree): -394.786964
Enthalpy at 298.15 K (Hartree): -394.78602
Free energy at 298.15 K (Hartree): -394.826645
Heat capacity at 298.15 K (cal/mol K): 25.114
Atomization energy at 0 K (kcal/mol): -1311.2710443051
Atomization energy at 298.15 K (kcal/mol): -1318.2464343491
Atomization enthalpy at 298.15 K (kcal/mol): -1325.357993846
Atomization free energy at 298.15 K (kcal/mol): -1223.968227171