Molecule SMILES: CC1(OC=N)OCC=C1
Rotational constants A, B, C (GHz): 3.03291, 1.19129, 1.0971
Dipole moment mu (Debye): 3.5815
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1187.0656
Zero-point vibrational energy (Hartree): 0.146326
Internal energy at 0 K (Hartree): -439.092802
Internal energy at 298.15 K (Hartree): -439.084015
Enthalpy at 298.15 K (Hartree): -439.083071
Free energy at 298.15 K (Hartree): -439.126579
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -1754.950655246
Atomization energy at 298.15 K (kcal/mol): -1765.434448109
Atomization enthalpy at 298.15 K (kcal/mol): -1775.510360122
Atomization free energy at 298.15 K (kcal/mol): -1633.0124788571