Molecule SMILES: NC(=O)C1CC2CC12
Rotational constants A, B, C (GHz): 4.11391, 1.67756, 1.36773
Dipole moment mu (Debye): 3.4327
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 919.5726
Zero-point vibrational energy (Hartree): 0.142866
Internal energy at 0 K (Hartree): -363.86508
Internal energy at 298.15 K (Hartree): -363.857345
Enthalpy at 298.15 K (Hartree): -363.856401
Free energy at 298.15 K (Hartree): -363.898024
Heat capacity at 298.15 K (cal/mol K): 28.955
Atomization energy at 0 K (kcal/mol): -1652.576954459
Atomization energy at 298.15 K (kcal/mol): -1662.832334046
Atomization enthalpy at 298.15 K (kcal/mol): -1672.315877563
Atomization free energy at 298.15 K (kcal/mol): -1539.49920515