Molecule SMILES: NC(=O)C12CC1CCC2
Rotational constants A, B, C (GHz): 3.1023, 1.32956, 1.08407
Dipole moment mu (Debye): 3.4482
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1163.8638
Zero-point vibrational energy (Hartree): 0.173291
Internal energy at 0 K (Hartree): -403.195829
Internal energy at 298.15 K (Hartree): -403.187473
Enthalpy at 298.15 K (Hartree): -403.186528
Free energy at 298.15 K (Hartree): -403.228642
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -1955.934257838
Atomization energy at 298.15 K (kcal/mol): -1968.466240077
Atomization enthalpy at 298.15 K (kcal/mol): -1979.727516591
Atomization free energy at 298.15 K (kcal/mol): -1820.276224673