Molecule SMILES: Cc1nnc(n1C=O)C
Rotational constants A, B, C (GHz): 2.3776, 1.76112, 1.02458
Dipole moment mu (Debye): 3.3111
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1116.3233
Zero-point vibrational energy (Hartree): 0.123899
Internal energy at 0 K (Hartree): -434.118047
Internal energy at 298.15 K (Hartree): -434.109501
Enthalpy at 298.15 K (Hartree): -434.108556
Free energy at 298.15 K (Hartree): -434.151201
Heat capacity at 298.15 K (cal/mol K): 30.566
Atomization energy at 0 K (kcal/mol): -1610.259630026
Atomization energy at 298.15 K (kcal/mol): -1619.1169195611
Atomization enthalpy at 298.15 K (kcal/mol): -1628.006212055
Atomization free energy at 298.15 K (kcal/mol): -1500.941287136