Molecule SMILES: C1C2C1C13CN2C1CO3
Rotational constants A, B, C (GHz): 3.41531, 1.78977, 1.61188
Dipole moment mu (Debye): 0.7835
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 888.0806
Zero-point vibrational energy (Hartree): 0.150346
Internal energy at 0 K (Hartree): -401.804023
Internal energy at 298.15 K (Hartree): -401.797929
Enthalpy at 298.15 K (Hartree): -401.796985
Free energy at 298.15 K (Hartree): -401.83398
Heat capacity at 298.15 K (cal/mol K): 26.989
Atomization energy at 0 K (kcal/mol): -1710.415086498
Atomization energy at 298.15 K (kcal/mol): -1722.5893886071
Atomization enthalpy at 298.15 K (kcal/mol): -1732.66530062
Atomization free energy at 298.15 K (kcal/mol): -1586.3358494011