Molecule SMILES: COCCN1CC1CO
Rotational constants A, B, C (GHz): 3.4789, 0.70782, 0.64477
Dipole moment mu (Debye): 1.3311
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1815.782
Zero-point vibrational energy (Hartree): 0.192065
Internal energy at 0 K (Hartree): -441.426531
Internal energy at 298.15 K (Hartree): -441.415784
Enthalpy at 298.15 K (Hartree): -441.414839
Free energy at 298.15 K (Hartree): -441.46349
Heat capacity at 298.15 K (cal/mol K): 37.408
Atomization energy at 0 K (kcal/mol): -1963.6833664791
Atomization energy at 298.15 K (kcal/mol): -1976.491452678
Atomization enthalpy at 298.15 K (kcal/mol): -1988.938721202
Atomization free energy at 298.15 K (kcal/mol): -1817.000000184