Molecule SMILES: CC1(CCC(=N)O1)C=O
Rotational constants A, B, C (GHz): 2.70123, 1.28707, 1.17836
Dipole moment mu (Debye): 2.4248
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1134.5793
Zero-point vibrational energy (Hartree): 0.146491
Internal energy at 0 K (Hartree): -439.125332
Internal energy at 298.15 K (Hartree): -439.116543
Enthalpy at 298.15 K (Hartree): -439.115599
Free energy at 298.15 K (Hartree): -439.159237
Heat capacity at 298.15 K (cal/mol K): 32.428
Atomization energy at 0 K (kcal/mol): -1775.3635230161
Atomization energy at 298.15 K (kcal/mol): -1785.846060861
Atomization enthalpy at 298.15 K (kcal/mol): -1795.921972874
Atomization free energy at 298.15 K (kcal/mol): -1653.5056677791