Molecule SMILES: CN1CC11C(O)CC1O
Rotational constants A, B, C (GHz): 2.30572, 1.5108, 1.33998
Dipole moment mu (Debye): 1.7688
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1086.556
Zero-point vibrational energy (Hartree): 0.170285
Internal energy at 0 K (Hartree): -440.232753
Internal energy at 298.15 K (Hartree): -440.223765
Enthalpy at 298.15 K (Hartree): -440.22282
Free energy at 298.15 K (Hartree): -440.265992
Heat capacity at 298.15 K (cal/mol K): 34.729
Atomization energy at 0 K (kcal/mol): -1842.428547391
Atomization energy at 298.15 K (kcal/mol): -1854.5633164331
Atomization enthalpy at 298.15 K (kcal/mol): -1865.824592947
Atomization free energy at 298.15 K (kcal/mol): -1706.781809388