Molecule SMILES: CN1C2C3C1COC23C
Rotational constants A, B, C (GHz): 3.07498, 1.61041, 1.27795
Dipole moment mu (Debye): 2.1163
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1058.8033
Zero-point vibrational energy (Hartree): 0.171167
Internal energy at 0 K (Hartree): -403.095034
Internal energy at 298.15 K (Hartree): -403.087141
Enthalpy at 298.15 K (Hartree): -403.086197
Free energy at 298.15 K (Hartree): -403.126835
Heat capacity at 298.15 K (cal/mol K): 31.736
Atomization energy at 0 K (kcal/mol): -1892.684488183
Atomization energy at 298.15 K (kcal/mol): -1905.507007089
Atomization enthalpy at 298.15 K (kcal/mol): -1916.768911112
Atomization free energy at 298.15 K (kcal/mol): -1756.3914159101