Molecule SMILES: CN1CC(C1)O
Rotational constants A, B, C (GHz): 8.45455, 2.48661, 2.27352
Dipole moment mu (Debye): 1.5574
Isotropic polarizability alpha (Bohr^3): 53.9
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 603.8647
Zero-point vibrational energy (Hartree): 0.131404
Internal energy at 0 K (Hartree): -287.657053
Internal energy at 298.15 K (Hartree): -287.650703
Enthalpy at 298.15 K (Hartree): -287.649759
Free energy at 298.15 K (Hartree): -287.686678
Heat capacity at 298.15 K (cal/mol K): 23.314
Atomization energy at 0 K (kcal/mol): -1329.734241612
Atomization energy at 298.15 K (kcal/mol): -1339.080360658
Atomization enthalpy at 298.15 K (kcal/mol): -1347.379167183
Atomization free energy at 298.15 K (kcal/mol): -1232.828026742