Molecule SMILES: O=C1C2OC2C2CCN12
Rotational constants A, B, C (GHz): 2.51266, 2.14058, 1.38825
Dipole moment mu (Debye): 4.0213
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 917.0212
Zero-point vibrational energy (Hartree): 0.126626
Internal energy at 0 K (Hartree): -437.876512
Internal energy at 298.15 K (Hartree): -437.869797
Enthalpy at 298.15 K (Hartree): -437.868853
Free energy at 298.15 K (Hartree): -437.907714
Heat capacity at 298.15 K (cal/mol K): 26.246
Atomization energy at 0 K (kcal/mol): -1619.5693535501
Atomization energy at 298.15 K (kcal/mol): -1629.5762395731
Atomization enthalpy at 298.15 K (kcal/mol): -1638.466159576
Atomization free energy at 298.15 K (kcal/mol): -1509.386303258