Molecule SMILES: C1CC2=C(C1)C(=O)NC2
Rotational constants A, B, C (GHz): 3.01489, 1.50407, 1.03169
Dipole moment mu (Debye): 4.2522
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1135.6058
Zero-point vibrational energy (Hartree): 0.150616
Internal energy at 0 K (Hartree): -402.014397
Internal energy at 298.15 K (Hartree): -402.006589
Enthalpy at 298.15 K (Hartree): -402.005644
Free energy at 298.15 K (Hartree): -402.047101
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1842.426664864
Atomization energy at 298.15 K (kcal/mol): -1853.5254165471
Atomization enthalpy at 298.15 K (kcal/mol): -1863.600701051
Atomization free energy at 298.15 K (kcal/mol): -1720.07119499