Molecule SMILES: OC1CNC2C1OC2=O
Rotational constants A, B, C (GHz): 3.56178, 1.37562, 1.18713
Dipole moment mu (Debye): 3.3746
Isotropic polarizability alpha (Bohr^3): 63.64
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1024.7563
Zero-point vibrational energy (Hartree): 0.125786
Internal energy at 0 K (Hartree): -475.038547
Internal energy at 298.15 K (Hartree): -475.03091
Enthalpy at 298.15 K (Hartree): -475.029965
Free energy at 298.15 K (Hartree): -475.070916
Heat capacity at 298.15 K (cal/mol K): 28.599
Atomization energy at 0 K (kcal/mol): -1584.571921602
Atomization energy at 298.15 K (kcal/mol): -1593.9996168181
Atomization enthalpy at 298.15 K (kcal/mol): -1602.888909312
Atomization free energy at 298.15 K (kcal/mol): -1474.8651506411