Molecule SMILES: NC(=O)CC12CC1CO2
Rotational constants A, B, C (GHz): 3.77907, 1.08364, 0.96041
Dipole moment mu (Debye): 3.7893
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1240.1978
Zero-point vibrational energy (Hartree): 0.14742
Internal energy at 0 K (Hartree): -439.078897
Internal energy at 298.15 K (Hartree): -439.070306
Enthalpy at 298.15 K (Hartree): -439.069362
Free energy at 298.15 K (Hartree): -439.113044
Heat capacity at 298.15 K (cal/mol K): 32.254
Atomization energy at 0 K (kcal/mol): -1746.225142601
Atomization energy at 298.15 K (kcal/mol): -1756.831927228
Atomization enthalpy at 298.15 K (kcal/mol): -1766.907839241
Atomization free energy at 298.15 K (kcal/mol): -1624.5191445421