Molecule SMILES: C1C2C3CC4(CN1C24)O3
Rotational constants A, B, C (GHz): 3.04624, 2.1445, 1.77794
Dipole moment mu (Debye): 1.7491
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 828.9955
Zero-point vibrational energy (Hartree): 0.149255
Internal energy at 0 K (Hartree): -401.762748
Internal energy at 298.15 K (Hartree): -401.756646
Enthalpy at 298.15 K (Hartree): -401.755701
Free energy at 298.15 K (Hartree): -401.792637
Heat capacity at 298.15 K (cal/mol K): 27.107
Atomization energy at 0 K (kcal/mol): -1684.5146525231
Atomization energy at 298.15 K (kcal/mol): -1696.6839345601
Atomization enthalpy at 298.15 K (kcal/mol): -1706.759219064
Atomization free energy at 298.15 K (kcal/mol): -1560.3927448141