Molecule SMILES: CN1CC2(C1)OC2C=O
Rotational constants A, B, C (GHz): 3.8957, 0.90344, 0.83123
Dipole moment mu (Debye): 2.5599
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1412.8756
Zero-point vibrational energy (Hartree): 0.144956
Internal energy at 0 K (Hartree): -439.038592
Internal energy at 298.15 K (Hartree): -439.029713
Enthalpy at 298.15 K (Hartree): -439.028769
Free energy at 298.15 K (Hartree): -439.07267
Heat capacity at 298.15 K (cal/mol K): 32.196
Atomization energy at 0 K (kcal/mol): -1720.933392356
Atomization energy at 298.15 K (kcal/mol): -1731.3594543911
Atomization enthalpy at 298.15 K (kcal/mol): -1741.435366404
Atomization free energy at 298.15 K (kcal/mol): -1599.184096176