Molecule SMILES: CC1=C(CCC1=O)N
Rotational constants A, B, C (GHz): 2.95124, 2.06637, 1.244
Dipole moment mu (Debye): 5.5752
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 958.1408
Zero-point vibrational energy (Hartree): 0.142519
Internal energy at 0 K (Hartree): -363.924854
Internal energy at 298.15 K (Hartree): -363.916536
Enthalpy at 298.15 K (Hartree): -363.915592
Free energy at 298.15 K (Hartree): -363.957568
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1690.085677425
Atomization energy at 298.15 K (kcal/mol): -1699.9752192651
Atomization enthalpy at 298.15 K (kcal/mol): -1709.458762782
Atomization free energy at 298.15 K (kcal/mol): -1576.863601046