Molecule SMILES: CN1C2CC3CC1C2O3
Rotational constants A, B, C (GHz): 3.07213, 1.72394, 1.67119
Dipole moment mu (Debye): 1.4496
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 928.1398
Zero-point vibrational energy (Hartree): 0.17458
Internal energy at 0 K (Hartree): -403.140034
Internal energy at 298.15 K (Hartree): -403.133284
Enthalpy at 298.15 K (Hartree): -403.13234
Free energy at 298.15 K (Hartree): -403.170741
Heat capacity at 298.15 K (cal/mol K): 28.597
Atomization energy at 0 K (kcal/mol): -1920.9223931831
Atomization energy at 298.15 K (kcal/mol): -1934.4621548761
Atomization enthalpy at 298.15 K (kcal/mol): -1945.724058899
Atomization free energy at 298.15 K (kcal/mol): -1783.9428260641