Molecule SMILES: C1CC(=C(C1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.57321, 1.44212, 0.94608
Dipole moment mu (Debye): 2.5086
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1227.2629
Zero-point vibrational energy (Hartree): 0.16116
Internal energy at 0 K (Hartree): -419.279427
Internal energy at 298.15 K (Hartree): -419.270488
Enthalpy at 298.15 K (Hartree): -419.269543
Free energy at 298.15 K (Hartree): -419.312737
Heat capacity at 298.15 K (cal/mol K): 34.268
Atomization energy at 0 K (kcal/mol): -1859.788583876
Atomization energy at 298.15 K (kcal/mol): -1871.065548115
Atomization enthalpy at 298.15 K (kcal/mol): -1881.733828624
Atomization free energy at 298.15 K (kcal/mol): -1730.819796651