Molecule SMILES: CN=C(C)OCC1CN1
Rotational constants A, B, C (GHz): 4.04441, 0.73119, 0.65267
Dipole moment mu (Debye): 1.5736
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1774.1108
Zero-point vibrational energy (Hartree): 0.180718
Internal energy at 0 K (Hartree): -420.382881
Internal energy at 298.15 K (Hartree): -420.37228
Enthalpy at 298.15 K (Hartree): -420.371336
Free energy at 298.15 K (Hartree): -420.420505
Heat capacity at 298.15 K (cal/mol K): 36.4
Atomization energy at 0 K (kcal/mol): -1924.364280048
Atomization energy at 298.15 K (kcal/mol): -1936.375429817
Atomization enthalpy at 298.15 K (kcal/mol): -1948.230329845
Atomization free energy at 298.15 K (kcal/mol): -1784.731604877