Molecule SMILES: OC1CN2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.4871, 1.95858, 1.46183
Dipole moment mu (Debye): 2.062
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 935.1731
Zero-point vibrational energy (Hartree): 0.148637
Internal energy at 0 K (Hartree): -439.037769
Internal energy at 298.15 K (Hartree): -439.030254
Enthalpy at 298.15 K (Hartree): -439.029309
Free energy at 298.15 K (Hartree): -439.06921
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1720.4169524491
Atomization energy at 298.15 K (kcal/mol): -1731.69893676
Atomization enthalpy at 298.15 K (kcal/mol): -1741.774221264
Atomization free energy at 298.15 K (kcal/mol): -1597.012915036