Molecule SMILES: C1CC(=C(C1)N)C=O
Rotational constants A, B, C (GHz): 3.05917, 1.79245, 1.16123
Dipole moment mu (Debye): 5.4592
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1007.4273
Zero-point vibrational energy (Hartree): 0.143114
Internal energy at 0 K (Hartree): -363.903562
Internal energy at 298.15 K (Hartree): -363.895607
Enthalpy at 298.15 K (Hartree): -363.894663
Free energy at 298.15 K (Hartree): -363.935742
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1676.724755797
Atomization energy at 298.15 K (kcal/mol): -1686.842083404
Atomization enthalpy at 298.15 K (kcal/mol): -1696.325626921
Atomization free energy at 298.15 K (kcal/mol): -1563.167589612