Molecule SMILES: CC1N2CC2COC1=O
Rotational constants A, B, C (GHz): 2.41318, 1.87735, 1.25383
Dipole moment mu (Debye): 3.331
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1019.728
Zero-point vibrational energy (Hartree): 0.148544
Internal energy at 0 K (Hartree): -439.096374
Internal energy at 298.15 K (Hartree): -439.088469
Enthalpy at 298.15 K (Hartree): -439.087525
Free energy at 298.15 K (Hartree): -439.128792
Heat capacity at 298.15 K (cal/mol K): 30.354
Atomization energy at 0 K (kcal/mol): -1757.1921173941
Atomization energy at 298.15 K (kcal/mol): -1768.229373195
Atomization enthalpy at 298.15 K (kcal/mol): -1778.305285208
Atomization free energy at 298.15 K (kcal/mol): -1634.401156274