Molecule SMILES: CC1OC2CN3C2C13
Rotational constants A, B, C (GHz): 3.69079, 2.24875, 2.05126
Dipole moment mu (Debye): 0.6507
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 750.6129
Zero-point vibrational energy (Hartree): 0.144058
Internal energy at 0 K (Hartree): -363.813537
Internal energy at 298.15 K (Hartree): -363.807192
Enthalpy at 298.15 K (Hartree): -363.806248
Free energy at 298.15 K (Hartree): -363.843677
Heat capacity at 298.15 K (cal/mol K): 25.58
Atomization energy at 0 K (kcal/mol): -1620.2332580721
Atomization energy at 298.15 K (kcal/mol): -1631.360875169
Atomization enthalpy at 298.15 K (kcal/mol): -1640.844418686
Atomization free energy at 298.15 K (kcal/mol): -1505.395973527