Molecule SMILES: CN1C2CC2(CO)C1=O
Rotational constants A, B, C (GHz): 2.69207, 1.35298, 1.10305
Dipole moment mu (Debye): 3.2155
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1159.6066
Zero-point vibrational energy (Hartree): 0.146718
Internal energy at 0 K (Hartree): -439.070825
Internal energy at 298.15 K (Hartree): -439.061676
Enthalpy at 298.15 K (Hartree): -439.060732
Free energy at 298.15 K (Hartree): -439.105144
Heat capacity at 298.15 K (cal/mol K): 32.903
Atomization energy at 0 K (kcal/mol): -1741.1598899531
Atomization energy at 298.15 K (kcal/mol): -1751.416524558
Atomization enthalpy at 298.15 K (kcal/mol): -1761.492436571
Atomization free energy at 298.15 K (kcal/mol): -1619.561823442