Molecule SMILES: O=C1CNC2CC2OC1
Rotational constants A, B, C (GHz): 3.22245, 1.41409, 1.0647
Dipole moment mu (Debye): 3.1186
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1111.9793
Zero-point vibrational energy (Hartree): 0.148485
Internal energy at 0 K (Hartree): -439.064778
Internal energy at 298.15 K (Hartree): -439.056963
Enthalpy at 298.15 K (Hartree): -439.056019
Free energy at 298.15 K (Hartree): -439.097736
Heat capacity at 298.15 K (cal/mol K): 30.305
Atomization energy at 0 K (kcal/mol): -1737.36534303
Atomization energy at 298.15 K (kcal/mol): -1748.459074641
Atomization enthalpy at 298.15 K (kcal/mol): -1758.534986654
Atomization free energy at 298.15 K (kcal/mol): -1614.91323677