Molecule SMILES: NC(=O)NC1CC2CC12
Rotational constants A, B, C (GHz): 4.21711, 0.92031, 0.84193
Dipole moment mu (Debye): 3.4588
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1397.6666
Zero-point vibrational energy (Hartree): 0.160587
Internal energy at 0 K (Hartree): -419.218279
Internal energy at 298.15 K (Hartree): -419.20954
Enthalpy at 298.15 K (Hartree): -419.208596
Free energy at 298.15 K (Hartree): -419.253181
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1821.417663544
Atomization energy at 298.15 K (kcal/mol): -1832.820129583
Atomization enthalpy at 298.15 K (kcal/mol): -1843.489037601
Atomization free energy at 298.15 K (kcal/mol): -1693.447870647