Molecule SMILES: O=C1OCC2C3C1CN23
Rotational constants A, B, C (GHz): 3.14234, 1.77097, 1.38659
Dipole moment mu (Debye): 2.8993
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 917.4098
Zero-point vibrational energy (Hartree): 0.127253
Internal energy at 0 K (Hartree): -437.871404
Internal energy at 298.15 K (Hartree): -437.864858
Enthalpy at 298.15 K (Hartree): -437.863914
Free energy at 298.15 K (Hartree): -437.90239
Heat capacity at 298.15 K (cal/mol K): 25.965
Atomization energy at 0 K (kcal/mol): -1616.3640375781
Atomization energy at 298.15 K (kcal/mol): -1626.476972622
Atomization enthalpy at 298.15 K (kcal/mol): -1635.366892625
Atomization free energy at 298.15 K (kcal/mol): -1506.045445342