Molecule SMILES: CN1C2CC1(CC=O)C2
Rotational constants A, B, C (GHz): 2.89166, 1.24997, 1.05467
Dipole moment mu (Debye): 2.9671
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1200.0204
Zero-point vibrational energy (Hartree): 0.169235
Internal energy at 0 K (Hartree): -403.079341
Internal energy at 298.15 K (Hartree): -403.070451
Enthalpy at 298.15 K (Hartree): -403.069507
Free energy at 298.15 K (Hartree): -403.113715
Heat capacity at 298.15 K (cal/mol K): 33.198
Atomization energy at 0 K (kcal/mol): -1882.836989446
Atomization energy at 298.15 K (kcal/mol): -1895.0338818791
Atomization enthalpy at 298.15 K (kcal/mol): -1906.295785902
Atomization free energy at 298.15 K (kcal/mol): -1748.1584978301