Molecule SMILES: CC1C(CCO)N1C
Rotational constants A, B, C (GHz): 3.46738, 1.10805, 1.00939
Dipole moment mu (Debye): 0.6038
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1262.151
Zero-point vibrational energy (Hartree): 0.186992
Internal energy at 0 K (Hartree): -366.223587
Internal energy at 298.15 K (Hartree): -366.213739
Enthalpy at 298.15 K (Hartree): -366.212794
Free energy at 298.15 K (Hartree): -366.258363
Heat capacity at 298.15 K (cal/mol K): 35.136
Atomization energy at 0 K (kcal/mol): -1876.8580836941
Atomization energy at 298.15 K (kcal/mol): -1889.34174774
Atomization enthalpy at 298.15 K (kcal/mol): -1901.196647768
Atomization free energy at 298.15 K (kcal/mol): -1738.188007329