Molecule SMILES: O=CC(=O)N1C2CCC12
Rotational constants A, B, C (GHz): 3.14488, 1.28493, 0.97057
Dipole moment mu (Debye): 2.7732
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1180.6185
Zero-point vibrational energy (Hartree): 0.123116
Internal energy at 0 K (Hartree): -437.863146
Internal energy at 298.15 K (Hartree): -437.854971
Enthalpy at 298.15 K (Hartree): -437.854027
Free energy at 298.15 K (Hartree): -437.896622
Heat capacity at 298.15 K (cal/mol K): 29.421
Atomization energy at 0 K (kcal/mol): -1611.182068256
Atomization energy at 298.15 K (kcal/mol): -1620.272791139
Atomization enthalpy at 298.15 K (kcal/mol): -1629.162711142
Atomization free energy at 298.15 K (kcal/mol): -1502.42597343