Molecule SMILES: C1CC(=O)C=C1N
Rotational constants A, B, C (GHz): 5.95949, 2.07939, 1.57208
Dipole moment mu (Debye): 5.9497
Isotropic polarizability alpha (Bohr^3): 63.01
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 748.7227
Zero-point vibrational energy (Hartree): 0.114878
Internal energy at 0 K (Hartree): -324.628594
Internal energy at 298.15 K (Hartree): -324.622
Enthalpy at 298.15 K (Hartree): -324.621055
Free energy at 298.15 K (Hartree): -324.65901
Heat capacity at 298.15 K (cal/mol K): 24.681
Atomization energy at 0 K (kcal/mol): -1408.370531947
Atomization energy at 298.15 K (kcal/mol): -1416.675613562
Atomization enthalpy at 298.15 K (kcal/mol): -1424.380169064
Atomization free energy at 298.15 K (kcal/mol): -1316.204520063