Molecule SMILES: CC1C(C)N1CCO
Rotational constants A, B, C (GHz): 3.22531, 1.26436, 1.11536
Dipole moment mu (Debye): 3.214
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1180.1036
Zero-point vibrational energy (Hartree): 0.187485
Internal energy at 0 K (Hartree): -366.231676
Internal energy at 298.15 K (Hartree): -366.22217
Enthalpy at 298.15 K (Hartree): -366.221226
Free energy at 298.15 K (Hartree): -366.266187
Heat capacity at 298.15 K (cal/mol K): 34.529
Atomization energy at 0 K (kcal/mol): -1881.934003995
Atomization energy at 298.15 K (kcal/mol): -1894.6322761191
Atomization enthalpy at 298.15 K (kcal/mol): -1906.487803656
Atomization free energy at 298.15 K (kcal/mol): -1743.0976377451