Molecule SMILES: OC1CCN(C1)C=O
Rotational constants A, B, C (GHz): 5.54694, 1.23094, 1.04877
Dipole moment mu (Debye): 3.8841
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1082.2105
Zero-point vibrational energy (Hartree): 0.143298
Internal energy at 0 K (Hartree): -401.031245
Internal energy at 298.15 K (Hartree): -401.023318
Enthalpy at 298.15 K (Hartree): -401.022374
Free energy at 298.15 K (Hartree): -401.064133
Heat capacity at 298.15 K (cal/mol K): 28.55
Atomization energy at 0 K (kcal/mol): -1620.171134681
Atomization energy at 298.15 K (kcal/mol): -1630.305405031
Atomization enthalpy at 298.15 K (kcal/mol): -1639.788948548
Atomization free energy at 298.15 K (kcal/mol): -1506.802221196