Molecule SMILES: Cc1[nH]c(c(n1)N)C=O
Rotational constants A, B, C (GHz): 2.37897, 1.44236, 0.90363
Dipole moment mu (Debye): 2.4435
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1236.8057
Zero-point vibrational energy (Hartree): 0.125104
Internal energy at 0 K (Hartree): -434.139995
Internal energy at 298.15 K (Hartree): -434.131164
Enthalpy at 298.15 K (Hartree): -434.13022
Free energy at 298.15 K (Hartree): -434.174544
Heat capacity at 298.15 K (cal/mol K): 31.759
Atomization energy at 0 K (kcal/mol): -1624.032197558
Atomization energy at 298.15 K (kcal/mol): -1632.710647028
Atomization enthalpy at 298.15 K (kcal/mol): -1641.600567031
Atomization free energy at 298.15 K (kcal/mol): -1515.589229723