Molecule SMILES: CN1CC(C1)(CCO)O
Rotational constants A, B, C (GHz): 3.6358, 0.80218, 0.75549
Dipole moment mu (Debye): 1.7796
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1599.5843
Zero-point vibrational energy (Hartree): 0.19247
Internal energy at 0 K (Hartree): -441.450269
Internal energy at 298.15 K (Hartree): -441.440077
Enthalpy at 298.15 K (Hartree): -441.439133
Free energy at 298.15 K (Hartree): -441.485519
Heat capacity at 298.15 K (cal/mol K): 37.813
Atomization energy at 0 K (kcal/mol): -1978.579175121
Atomization energy at 298.15 K (kcal/mol): -1991.735528815
Atomization enthalpy at 298.15 K (kcal/mol): -2004.1834248481
Atomization free energy at 298.15 K (kcal/mol): -1830.823395945