Molecule SMILES: CC(C)C12CC1NC2=O
Rotational constants A, B, C (GHz): 2.52418, 1.44937, 1.07758
Dipole moment mu (Debye): 3.4177
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1181.6555
Zero-point vibrational energy (Hartree): 0.170461
Internal energy at 0 K (Hartree): -403.151799
Internal energy at 298.15 K (Hartree): -403.142798
Enthalpy at 298.15 K (Hartree): -403.141854
Free energy at 298.15 K (Hartree): -403.185523
Heat capacity at 298.15 K (cal/mol K): 34.287
Atomization energy at 0 K (kcal/mol): -1928.305036568
Atomization energy at 298.15 K (kcal/mol): -1940.4322755021
Atomization enthalpy at 298.15 K (kcal/mol): -1951.694179525
Atomization free energy at 298.15 K (kcal/mol): -1793.2186641021