Molecule SMILES: CN1CC(C1)OC
Rotational constants A, B, C (GHz): 7.55745, 1.51368, 1.39077
Dipole moment mu (Debye): 1.5764
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 927.1837
Zero-point vibrational energy (Hartree): 0.159007
Internal energy at 0 K (Hartree): -326.934987
Internal energy at 298.15 K (Hartree): -326.927108
Enthalpy at 298.15 K (Hartree): -326.926163
Free energy at 298.15 K (Hartree): -326.966983
Heat capacity at 298.15 K (cal/mol K): 28.049
Atomization energy at 0 K (kcal/mol): -1599.949657156
Atomization energy at 298.15 K (kcal/mol): -1611.002600682
Atomization enthalpy at 298.15 K (kcal/mol): -1621.079140204
Atomization free energy at 298.15 K (kcal/mol): -1482.033185948