Molecule SMILES: Cc1n[nH]c(=O)o1
Rotational constants A, B, C (GHz): 7.25879, 2.26305, 1.74392
Dipole moment mu (Debye): 3.0009
Isotropic polarizability alpha (Bohr^3): 48.42
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 666.3047
Zero-point vibrational energy (Hartree): 0.079198
Internal energy at 0 K (Hartree): -376.622509
Internal energy at 298.15 K (Hartree): -376.616399
Enthalpy at 298.15 K (Hartree): -376.615455
Free energy at 298.15 K (Hartree): -376.65244
Heat capacity at 298.15 K (cal/mol K): 21.51
Atomization energy at 0 K (kcal/mol): -1119.614735489
Atomization energy at 298.15 K (kcal/mol): -1125.55661821
Atomization enthalpy at 298.15 K (kcal/mol): -1131.482813206
Atomization free energy at 298.15 K (kcal/mol): -1046.6366938071