Molecule SMILES: O=C1OCCN2CC1C2
Rotational constants A, B, C (GHz): 2.68906, 1.77514, 1.3083
Dipole moment mu (Debye): 3.1723
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 987.3175
Zero-point vibrational energy (Hartree): 0.150648
Internal energy at 0 K (Hartree): -439.079214
Internal energy at 298.15 K (Hartree): -439.072075
Enthalpy at 298.15 K (Hartree): -439.071131
Free energy at 298.15 K (Hartree): -439.11079
Heat capacity at 298.15 K (cal/mol K): 28.299
Atomization energy at 0 K (kcal/mol): -1746.424062954
Atomization energy at 298.15 K (kcal/mol): -1757.941990649
Atomization enthalpy at 298.15 K (kcal/mol): -1768.017902662
Atomization free energy at 298.15 K (kcal/mol): -1623.104739256