Molecule SMILES: O=C1CN=C2OCCC12
Rotational constants A, B, C (GHz): 3.12083, 1.59146, 1.10816
Dipole moment mu (Debye): 3.1126
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1043.0126
Zero-point vibrational energy (Hartree): 0.126459
Internal energy at 0 K (Hartree): -437.920421
Internal energy at 298.15 K (Hartree): -437.913371
Enthalpy at 298.15 K (Hartree): -437.912427
Free energy at 298.15 K (Hartree): -437.952162
Heat capacity at 298.15 K (cal/mol K): 26.988
Atomization energy at 0 K (kcal/mol): -1647.122646231
Atomization energy at 298.15 K (kcal/mol): -1656.919316739
Atomization enthalpy at 298.15 K (kcal/mol): -1665.809236742
Atomization free energy at 298.15 K (kcal/mol): -1537.27782329