Molecule SMILES: CC12OC(C1O)C21CN1
Rotational constants A, B, C (GHz): 2.86279, 1.44499, 1.27079
Dipole moment mu (Debye): 2.2686
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1058.0021
Zero-point vibrational energy (Hartree): 0.146436
Internal energy at 0 K (Hartree): -438.982456
Internal energy at 298.15 K (Hartree): -438.974249
Enthalpy at 298.15 K (Hartree): -438.973305
Free energy at 298.15 K (Hartree): -439.014803
Heat capacity at 298.15 K (cal/mol K): 32.146
Atomization energy at 0 K (kcal/mol): -1685.7075471321
Atomization energy at 298.15 K (kcal/mol): -1696.555295215
Atomization enthalpy at 298.15 K (kcal/mol): -1706.631207228
Atomization free energy at 298.15 K (kcal/mol): -1562.872032873