Molecule SMILES: O=C1CNCC2OC2C1
Rotational constants A, B, C (GHz): 2.50277, 1.60227, 1.10512
Dipole moment mu (Debye): 1.3017
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1086.9418
Zero-point vibrational energy (Hartree): 0.149466
Internal energy at 0 K (Hartree): -439.073198
Internal energy at 298.15 K (Hartree): -439.065422
Enthalpy at 298.15 K (Hartree): -439.064478
Free energy at 298.15 K (Hartree): -439.105694
Heat capacity at 298.15 K (cal/mol K): 30.031
Atomization energy at 0 K (kcal/mol): -1742.64896881
Atomization energy at 298.15 K (kcal/mol): -1753.767173272
Atomization enthalpy at 298.15 K (kcal/mol): -1763.843085285
Atomization free energy at 298.15 K (kcal/mol): -1619.906953392