Molecule SMILES: C1CN2C3COCC1C23
Rotational constants A, B, C (GHz): 2.45297, 2.08684, 1.64948
Dipole moment mu (Debye): 1.3319
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 919.1792
Zero-point vibrational energy (Hartree): 0.175494
Internal energy at 0 K (Hartree): -403.133193
Internal energy at 298.15 K (Hartree): -403.126432
Enthalpy at 298.15 K (Hartree): -403.125488
Free energy at 298.15 K (Hartree): -403.164064
Heat capacity at 298.15 K (cal/mol K): 28.177
Atomization energy at 0 K (kcal/mol): -1916.629604114
Atomization energy at 298.15 K (kcal/mol): -1930.1624632081
Atomization enthalpy at 298.15 K (kcal/mol): -1941.424367231
Atomization free energy at 298.15 K (kcal/mol): -1779.752948471