Molecule SMILES: C1CC2=C(C1)NC(=O)C2
Rotational constants A, B, C (GHz): 4.30735, 1.18739, 0.95475
Dipole moment mu (Debye): 3.5186
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1207.5689
Zero-point vibrational energy (Hartree): 0.150159
Internal energy at 0 K (Hartree): -402.013322
Internal energy at 298.15 K (Hartree): -402.005586
Enthalpy at 298.15 K (Hartree): -402.004641
Free energy at 298.15 K (Hartree): -402.045722
Heat capacity at 298.15 K (cal/mol K): 29.686
Atomization energy at 0 K (kcal/mol): -1841.7520926891
Atomization energy at 298.15 K (kcal/mol): -1852.89602502
Atomization enthalpy at 298.15 K (kcal/mol): -1862.971309524
Atomization free energy at 298.15 K (kcal/mol): -1719.205860079