Molecule SMILES: CC1(CC=O)CC(=N)O1
Rotational constants A, B, C (GHz): 3.56839, 0.96263, 0.88916
Dipole moment mu (Debye): 1.4528
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1334.3524
Zero-point vibrational energy (Hartree): 0.145083
Internal energy at 0 K (Hartree): -439.102295
Internal energy at 298.15 K (Hartree): -439.09309
Enthalpy at 298.15 K (Hartree): -439.092146
Free energy at 298.15 K (Hartree): -439.137134
Heat capacity at 298.15 K (cal/mol K): 33.317
Atomization energy at 0 K (kcal/mol): -1760.9075981831
Atomization energy at 298.15 K (kcal/mol): -1771.1290922841
Atomization enthalpy at 298.15 K (kcal/mol): -1781.2050042971
Atomization free energy at 298.15 K (kcal/mol): -1639.6358363521