Molecule SMILES: CC(C)C1C2NC(=O)C12
Rotational constants A, B, C (GHz): 2.69465, 1.2356, 1.07429
Dipole moment mu (Debye): 3.6944
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1225.1464
Zero-point vibrational energy (Hartree): 0.170504
Internal energy at 0 K (Hartree): -403.149241
Internal energy at 298.15 K (Hartree): -403.140307
Enthalpy at 298.15 K (Hartree): -403.139363
Free energy at 298.15 K (Hartree): -403.183168
Heat capacity at 298.15 K (cal/mol K): 33.931
Atomization energy at 0 K (kcal/mol): -1926.6998685461
Atomization energy at 298.15 K (kcal/mol): -1938.8691505831
Atomization enthalpy at 298.15 K (kcal/mol): -1950.131054606
Atomization free energy at 298.15 K (kcal/mol): -1791.7408804071