Molecule SMILES: CC1=CCNC(=O)C1O
Rotational constants A, B, C (GHz): 2.18815, 1.79523, 1.02569
Dipole moment mu (Debye): 3.8725
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1142.0813
Zero-point vibrational energy (Hartree): 0.148489
Internal energy at 0 K (Hartree): -439.135723
Internal energy at 298.15 K (Hartree): -439.127171
Enthalpy at 298.15 K (Hartree): -439.126226
Free energy at 298.15 K (Hartree): -439.169061
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -1781.883969035
Atomization energy at 298.15 K (kcal/mol): -1792.515226513
Atomization enthalpy at 298.15 K (kcal/mol): -1802.590511017
Atomization free energy at 298.15 K (kcal/mol): -1659.670316195