Molecule SMILES: NC(=O)C12CC1C1CC21
Rotational constants A, B, C (GHz): 3.4036, 1.36805, 1.12445
Dipole moment mu (Debye): 3.4185
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1098.9964
Zero-point vibrational energy (Hartree): 0.148238
Internal energy at 0 K (Hartree): -401.914128
Internal energy at 298.15 K (Hartree): -401.906199
Enthalpy at 298.15 K (Hartree): -401.905255
Free energy at 298.15 K (Hartree): -401.94653
Heat capacity at 298.15 K (cal/mol K): 31.641
Atomization energy at 0 K (kcal/mol): -1779.506964943
Atomization energy at 298.15 K (kcal/mol): -1790.529788037
Atomization enthalpy at 298.15 K (kcal/mol): -1800.60570005
Atomization free energy at 298.15 K (kcal/mol): -1656.961987351