Molecule SMILES: CN1CC2OC2CC1=O
Rotational constants A, B, C (GHz): 2.70075, 1.62678, 1.14655
Dipole moment mu (Debye): 3.9059
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1075.0242
Zero-point vibrational energy (Hartree): 0.148778
Internal energy at 0 K (Hartree): -439.109907
Internal energy at 298.15 K (Hartree): -439.101751
Enthalpy at 298.15 K (Hartree): -439.100806
Free energy at 298.15 K (Hartree): -439.142938
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -1765.6841966911
Atomization energy at 298.15 K (kcal/mol): -1776.563947733
Atomization enthalpy at 298.15 K (kcal/mol): -1786.639232237
Atomization free energy at 298.15 K (kcal/mol): -1643.277898588