Molecule SMILES: OCC12CC3CC1N2C3
Rotational constants A, B, C (GHz): 3.40506, 1.37966, 1.34674
Dipole moment mu (Debye): 2.2293
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1047.4977
Zero-point vibrational energy (Hartree): 0.174522
Internal energy at 0 K (Hartree): -403.14633
Internal energy at 298.15 K (Hartree): -403.139027
Enthalpy at 298.15 K (Hartree): -403.138083
Free energy at 298.15 K (Hartree): -403.178128
Heat capacity at 298.15 K (cal/mol K): 29.836
Atomization energy at 0 K (kcal/mol): -1924.873189847
Atomization energy at 298.15 K (kcal/mol): -1938.0659390631
Atomization enthalpy at 298.15 K (kcal/mol): -1949.327843086
Atomization free energy at 298.15 K (kcal/mol): -1788.5782350471