Molecule SMILES: CC1=CC(=O)C=CCN1
Rotational constants A, B, C (GHz): 2.33526, 1.5753, 0.98289
Dipole moment mu (Debye): 5.9216
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1193.3739
Zero-point vibrational energy (Hartree): 0.14891
Internal energy at 0 K (Hartree): -401.9835
Internal energy at 298.15 K (Hartree): -401.974976
Enthalpy at 298.15 K (Hartree): -401.974032
Free energy at 298.15 K (Hartree): -402.016713
Heat capacity at 298.15 K (cal/mol K): 32.03
Atomization energy at 0 K (kcal/mol): -1823.0385192911
Atomization energy at 298.15 K (kcal/mol): -1833.6879745301
Atomization enthalpy at 298.15 K (kcal/mol): -1843.763886543
Atomization free energy at 298.15 K (kcal/mol): -1701.002451498