Molecule SMILES: CC1COC(=N)CN1C
Rotational constants A, B, C (GHz): 2.76749, 1.35516, 0.95412
Dipole moment mu (Debye): 3.3739
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1261.0871
Zero-point vibrational energy (Hartree): 0.183601
Internal energy at 0 K (Hartree): -420.413032
Internal energy at 298.15 K (Hartree): -420.404051
Enthalpy at 298.15 K (Hartree): -420.403107
Free energy at 298.15 K (Hartree): -420.446525
Heat capacity at 298.15 K (cal/mol K): 34.231
Atomization energy at 0 K (kcal/mol): -1943.284303907
Atomization energy at 298.15 K (kcal/mol): -1956.312018256
Atomization enthalpy at 298.15 K (kcal/mol): -1968.166918284
Atomization free energy at 298.15 K (kcal/mol): -1801.059389057