Molecule SMILES: COC12CN3CC1(O)C23
Rotational constants A, B, C (GHz): 2.68337, 1.71123, 1.29262
Dipole moment mu (Debye): 1.4471
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1015.9966
Zero-point vibrational energy (Hartree): 0.146762
Internal energy at 0 K (Hartree): -438.981009
Internal energy at 298.15 K (Hartree): -438.972799
Enthalpy at 298.15 K (Hartree): -438.971855
Free energy at 298.15 K (Hartree): -439.013517
Heat capacity at 298.15 K (cal/mol K): 31.613
Atomization energy at 0 K (kcal/mol): -1684.799541609
Atomization energy at 298.15 K (kcal/mol): -1695.6454071651
Atomization enthalpy at 298.15 K (kcal/mol): -1705.721319178
Atomization free energy at 298.15 K (kcal/mol): -1562.065056299