Molecule SMILES: NC(=O)C1C2C3CC2C13
Rotational constants A, B, C (GHz): 4.67326, 1.16724, 1.05583
Dipole moment mu (Debye): 3.2522
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1153.9374
Zero-point vibrational energy (Hartree): 0.148269
Internal energy at 0 K (Hartree): -401.905014
Internal energy at 298.15 K (Hartree): -401.897002
Enthalpy at 298.15 K (Hartree): -401.896058
Free energy at 298.15 K (Hartree): -401.939281
Heat capacity at 298.15 K (cal/mol K): 30.14
Atomization energy at 0 K (kcal/mol): -1773.787847917
Atomization energy at 298.15 K (kcal/mol): -1784.758587764
Atomization enthalpy at 298.15 K (kcal/mol): -1794.834499777
Atomization free energy at 298.15 K (kcal/mol): -1652.41317461