Molecule SMILES: CC1OC(=N)C(C)C1C
Rotational constants A, B, C (GHz): 2.1977, 1.54199, 1.14721
Dipole moment mu (Debye): 3.2091
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1188.1357
Zero-point vibrational energy (Hartree): 0.194482
Internal energy at 0 K (Hartree): -404.38626
Internal energy at 298.15 K (Hartree): -404.376778
Enthalpy at 298.15 K (Hartree): -404.375834
Free energy at 298.15 K (Hartree): -404.420109
Heat capacity at 298.15 K (cal/mol K): 36.256
Atomization energy at 0 K (kcal/mol): -2075.088804303
Atomization energy at 298.15 K (kcal/mol): -2088.691316896
Atomization enthalpy at 298.15 K (kcal/mol): -2101.139212929
Atomization free energy at 298.15 K (kcal/mol): -1926.70990869