Molecule SMILES: CC1OC2CN3C1C23C
Rotational constants A, B, C (GHz): 3.04896, 1.481, 1.44092
Dipole moment mu (Debye): 0.8725
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1040.7025
Zero-point vibrational energy (Hartree): 0.17158
Internal energy at 0 K (Hartree): -403.111249
Internal energy at 298.15 K (Hartree): -403.103198
Enthalpy at 298.15 K (Hartree): -403.102254
Free energy at 298.15 K (Hartree): -403.143337
Heat capacity at 298.15 K (cal/mol K): 31.813
Atomization energy at 0 K (kcal/mol): -1902.859546618
Atomization energy at 298.15 K (kcal/mol): -1915.582919102
Atomization enthalpy at 298.15 K (kcal/mol): -1926.844823125
Atomization free energy at 298.15 K (kcal/mol): -1766.746569428