Molecule SMILES: c1c[nH]cc1NCC=O
Rotational constants A, B, C (GHz): 3.83742, 0.99201, 0.82642
Dipole moment mu (Debye): 2.4646
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 1344.057
Zero-point vibrational energy (Hartree): 0.136579
Internal energy at 0 K (Hartree): -418.034216
Internal energy at 298.15 K (Hartree): -418.025692
Enthalpy at 298.15 K (Hartree): -418.024747
Free energy at 298.15 K (Hartree): -418.068252
Heat capacity at 298.15 K (cal/mol K): 31.446
Atomization energy at 0 K (kcal/mol): -1706.2590943911
Atomization energy at 298.15 K (kcal/mol): -1716.0193693771
Atomization enthalpy at 298.15 K (kcal/mol): -1725.501657876
Atomization free energy at 298.15 K (kcal/mol): -1591.116840472