Molecule SMILES: COC1CC1(O)C1CN1
Rotational constants A, B, C (GHz): 3.06343, 1.09073, 0.98382
Dipole moment mu (Debye): 1.8288
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1294.0117
Zero-point vibrational energy (Hartree): 0.169669
Internal energy at 0 K (Hartree): -440.221143
Internal energy at 298.15 K (Hartree): -440.21174
Enthalpy at 298.15 K (Hartree): -440.210796
Free energy at 298.15 K (Hartree): -440.255502
Heat capacity at 298.15 K (cal/mol K): 35.046
Atomization energy at 0 K (kcal/mol): -1835.1431679011
Atomization energy at 298.15 K (kcal/mol): -1847.017520708
Atomization enthalpy at 298.15 K (kcal/mol): -1858.279424731
Atomization free energy at 298.15 K (kcal/mol): -1700.1992399781