Molecule SMILES: O=CNCC12CC1CO2
Rotational constants A, B, C (GHz): 4.13408, 0.97464, 0.88016
Dipole moment mu (Debye): 2.6398
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1324.0062
Zero-point vibrational energy (Hartree): 0.147564
Internal energy at 0 K (Hartree): -439.064317
Internal energy at 298.15 K (Hartree): -439.055697
Enthalpy at 298.15 K (Hartree): -439.054753
Free energy at 298.15 K (Hartree): -439.099518
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1737.0760613811
Atomization energy at 298.15 K (kcal/mol): -1747.664648247
Atomization enthalpy at 298.15 K (kcal/mol): -1757.74056026
Atomization free energy at 298.15 K (kcal/mol): -1616.031457808