Molecule SMILES: O=C1CNC2CC2O1
Rotational constants A, B, C (GHz): 4.18441, 1.96732, 1.47363
Dipole moment mu (Debye): 4.6511
Isotropic polarizability alpha (Bohr^3): 61.21
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 826.6218
Zero-point vibrational energy (Hartree): 0.120657
Internal energy at 0 K (Hartree): -399.803988
Internal energy at 298.15 K (Hartree): -399.797491
Enthalpy at 298.15 K (Hartree): -399.796547
Free energy at 298.15 K (Hartree): -399.834644
Heat capacity at 298.15 K (cal/mol K): 25.238
Atomization energy at 0 K (kcal/mol): -1477.907941782
Atomization energy at 298.15 K (kcal/mol): -1487.162444514
Atomization enthalpy at 298.15 K (kcal/mol): -1495.459996021
Atomization free energy at 298.15 K (kcal/mol): -1376.5093899811