Molecule SMILES: CN1C2C3CC1COC23
Rotational constants A, B, C (GHz): 2.79252, 1.79376, 1.61535
Dipole moment mu (Debye): 1.8589
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 945.982
Zero-point vibrational energy (Hartree): 0.174258
Internal energy at 0 K (Hartree): -403.127144
Internal energy at 298.15 K (Hartree): -403.120024
Enthalpy at 298.15 K (Hartree): -403.119079
Free energy at 298.15 K (Hartree): -403.158306
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1912.833802173
Atomization energy at 298.15 K (kcal/mol): -1926.1413855361
Atomization enthalpy at 298.15 K (kcal/mol): -1937.40266205
Atomization free energy at 298.15 K (kcal/mol): -1776.139751649