Molecule SMILES: CC1C2OC3CN1C23
Rotational constants A, B, C (GHz): 3.48287, 2.43653, 2.16109
Dipole moment mu (Debye): 0.4991
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 729.5967
Zero-point vibrational energy (Hartree): 0.143782
Internal energy at 0 K (Hartree): -363.788425
Internal energy at 298.15 K (Hartree): -363.782182
Enthalpy at 298.15 K (Hartree): -363.781237
Free energy at 298.15 K (Hartree): -363.818438
Heat capacity at 298.15 K (cal/mol K): 25.28
Atomization energy at 0 K (kcal/mol): -1604.4752520641
Atomization energy at 298.15 K (kcal/mol): -1615.666875079
Atomization enthalpy at 298.15 K (kcal/mol): -1625.149791087
Atomization free energy at 298.15 K (kcal/mol): -1489.558273876