Molecule SMILES: O=C1OCC2C1C1CN21
Rotational constants A, B, C (GHz): 2.97008, 1.78478, 1.43714
Dipole moment mu (Debye): 2.735
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 912.106
Zero-point vibrational energy (Hartree): 0.1268
Internal energy at 0 K (Hartree): -437.870884
Internal energy at 298.15 K (Hartree): -437.864281
Enthalpy at 298.15 K (Hartree): -437.863337
Free energy at 298.15 K (Hartree): -437.901947
Heat capacity at 298.15 K (cal/mol K): 26.141
Atomization energy at 0 K (kcal/mol): -1616.0377328981
Atomization energy at 298.15 K (kcal/mol): -1626.114899929
Atomization enthalpy at 298.15 K (kcal/mol): -1635.004819932
Atomization free energy at 298.15 K (kcal/mol): -1505.767458855