Molecule SMILES: C1CN1CC2CC(=O)C2
Rotational constants A, B, C (GHz): 5.66338, 0.72562, 0.7003
Dipole moment mu (Debye): 3.6436
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1625.2147
Zero-point vibrational energy (Hartree): 0.169686
Internal energy at 0 K (Hartree): -403.122449
Internal energy at 298.15 K (Hartree): -403.11353
Enthalpy at 298.15 K (Hartree): -403.112586
Free energy at 298.15 K (Hartree): -403.157618
Heat capacity at 298.15 K (cal/mol K): 32.924
Atomization energy at 0 K (kcal/mol): -1909.8876474181
Atomization energy at 298.15 K (kcal/mol): -1922.0663420901
Atomization enthalpy at 298.15 K (kcal/mol): -1933.328246113
Atomization free energy at 298.15 K (kcal/mol): -1775.708025457