Molecule SMILES: CC1=C(CCNC1=O)N
Rotational constants A, B, C (GHz): 2.13895, 1.78659, 1.00794
Dipole moment mu (Debye): 5.1699
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1170.4157
Zero-point vibrational energy (Hartree): 0.161234
Internal energy at 0 K (Hartree): -419.272058
Internal energy at 298.15 K (Hartree): -419.263158
Enthalpy at 298.15 K (Hartree): -419.262213
Free energy at 298.15 K (Hartree): -419.305274
Heat capacity at 298.15 K (cal/mol K): 34.021
Atomization energy at 0 K (kcal/mol): -1855.1644700551
Atomization energy at 298.15 K (kcal/mol): -1866.465907145
Atomization enthalpy at 298.15 K (kcal/mol): -1877.134187654
Atomization free energy at 298.15 K (kcal/mol): -1726.136696984