Molecule SMILES: O=C1CNC2COCC12
Rotational constants A, B, C (GHz): 2.63806, 1.67235, 1.16614
Dipole moment mu (Debye): 2.3732
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1045.8891
Zero-point vibrational energy (Hartree): 0.15049
Internal energy at 0 K (Hartree): -439.101422
Internal energy at 298.15 K (Hartree): -439.093903
Enthalpy at 298.15 K (Hartree): -439.092958
Free energy at 298.15 K (Hartree): -439.134463
Heat capacity at 298.15 K (cal/mol K): 28.597
Atomization energy at 0 K (kcal/mol): -1760.3597828261
Atomization energy at 298.15 K (kcal/mol): -1771.6392571011
Atomization enthalpy at 298.15 K (kcal/mol): -1781.714541605
Atomization free energy at 298.15 K (kcal/mol): -1637.959759813