Molecule SMILES: Cc1cn(nn1)C(=O)C
Rotational constants A, B, C (GHz): 4.40953, 1.09279, 0.88531
Dipole moment mu (Debye): 0.9964
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1281.2993
Zero-point vibrational energy (Hartree): 0.123329
Internal energy at 0 K (Hartree): -434.105221
Internal energy at 298.15 K (Hartree): -434.096443
Enthalpy at 298.15 K (Hartree): -434.095499
Free energy at 298.15 K (Hartree): -434.139586
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1602.211199592
Atomization energy at 298.15 K (kcal/mol): -1610.922907039
Atomization enthalpy at 298.15 K (kcal/mol): -1619.812827042
Atomization free energy at 298.15 K (kcal/mol): -1493.6527701011