Molecule SMILES: O=CC1NC1CC1CO1
Rotational constants A, B, C (GHz): 4.49618, 0.72151, 0.6684
Dipole moment mu (Debye): 2.2707
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1642.5011
Zero-point vibrational energy (Hartree): 0.146262
Internal energy at 0 K (Hartree): -439.038752
Internal energy at 298.15 K (Hartree): -439.029782
Enthalpy at 298.15 K (Hartree): -439.028838
Free energy at 298.15 K (Hartree): -439.073942
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1721.033793796
Atomization energy at 298.15 K (kcal/mol): -1731.4027525121
Atomization enthalpy at 298.15 K (kcal/mol): -1741.478664525
Atomization free energy at 298.15 K (kcal/mol): -1599.982287624