Molecule SMILES: OCC12CC(C1)C21CN1
Rotational constants A, B, C (GHz): 2.76005, 1.35614, 1.15638
Dipole moment mu (Debye): 2.4096
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1143.3416
Zero-point vibrational energy (Hartree): 0.171351
Internal energy at 0 K (Hartree): -403.056418
Internal energy at 298.15 K (Hartree): -403.047999
Enthalpy at 298.15 K (Hartree): -403.047055
Free energy at 298.15 K (Hartree): -403.089467
Heat capacity at 298.15 K (cal/mol K): 32.727
Atomization energy at 0 K (kcal/mol): -1868.4526006391
Atomization energy at 298.15 K (kcal/mol): -1880.945049811
Atomization enthalpy at 298.15 K (kcal/mol): -1892.206953834
Atomization free energy at 298.15 K (kcal/mol): -1732.9426595981