Molecule SMILES: OC1C2CN3CC1(O)C23
Rotational constants A, B, C (GHz): 2.36029, 2.00375, 1.51458
Dipole moment mu (Debye): 2.8087
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 930.2924
Zero-point vibrational energy (Hartree): 0.148099
Internal energy at 0 K (Hartree): -439.013148
Internal energy at 298.15 K (Hartree): -439.00546
Enthalpy at 298.15 K (Hartree): -439.004516
Free energy at 298.15 K (Hartree): -439.044815
Heat capacity at 298.15 K (cal/mol K): 30.689
Atomization energy at 0 K (kcal/mol): -1704.96705336
Atomization energy at 298.15 K (kcal/mol): -1716.1404786141
Atomization enthalpy at 298.15 K (kcal/mol): -1726.2163906271
Atomization free energy at 298.15 K (kcal/mol): -1581.704832981