Molecule SMILES: CN1CC23OC(C2O)C13
Rotational constants A, B, C (GHz): 3.73751, 1.26333, 1.19331
Dipole moment mu (Debye): 2.3341
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1099.3642
Zero-point vibrational energy (Hartree): 0.1461
Internal energy at 0 K (Hartree): -438.905932
Internal energy at 298.15 K (Hartree): -438.898165
Enthalpy at 298.15 K (Hartree): -438.89722
Free energy at 298.15 K (Hartree): -438.937724
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -1637.6880484161
Atomization energy at 298.15 K (kcal/mol): -1648.811900459
Atomization enthalpy at 298.15 K (kcal/mol): -1658.887184963
Atomization free energy at 298.15 K (kcal/mol): -1514.504266662