Molecule SMILES: CC1N=COC11CC1O
Rotational constants A, B, C (GHz): 2.52314, 1.51924, 1.22746
Dipole moment mu (Debye): 2.8307
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1075.0974
Zero-point vibrational energy (Hartree): 0.147102
Internal energy at 0 K (Hartree): -439.078708
Internal energy at 298.15 K (Hartree): -439.070233
Enthalpy at 298.15 K (Hartree): -439.069289
Free energy at 298.15 K (Hartree): -439.111995
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1746.1065434001
Atomization energy at 298.15 K (kcal/mol): -1756.786119071
Atomization enthalpy at 298.15 K (kcal/mol): -1766.862031084
Atomization free energy at 298.15 K (kcal/mol): -1623.860887601