Molecule SMILES: OC1(CC1)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.02437, 1.01058, 0.99884
Dipole moment mu (Debye): 4.1272
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1245.0113
Zero-point vibrational energy (Hartree): 0.146768
Internal energy at 0 K (Hartree): -439.088442
Internal energy at 298.15 K (Hartree): -439.079745
Enthalpy at 298.15 K (Hartree): -439.0788
Free energy at 298.15 K (Hartree): -439.122194
Heat capacity at 298.15 K (cal/mol K): 32.992
Atomization energy at 0 K (kcal/mol): -1752.2147160061
Atomization energy at 298.15 K (kcal/mol): -1762.7549846791
Atomization enthalpy at 298.15 K (kcal/mol): -1772.830269183
Atomization free energy at 298.15 K (kcal/mol): -1630.260851892