Molecule SMILES: CN1C(=O)CC12CC2
Rotational constants A, B, C (GHz): 3.60579, 1.78667, 1.34536
Dipole moment mu (Debye): 3.6543
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 934.6773
Zero-point vibrational energy (Hartree): 0.141605
Internal energy at 0 K (Hartree): -363.869697
Internal energy at 298.15 K (Hartree): -363.861741
Enthalpy at 298.15 K (Hartree): -363.860797
Free energy at 298.15 K (Hartree): -363.902072
Heat capacity at 298.15 K (cal/mol K): 29.214
Atomization energy at 0 K (kcal/mol): -1655.474163512
Atomization energy at 298.15 K (kcal/mol): -1665.59086361
Atomization enthalpy at 298.15 K (kcal/mol): -1675.074407127
Atomization free energy at 298.15 K (kcal/mol): -1542.039361582