Molecule SMILES: CCC1(C)C(C)NC1=O
Rotational constants A, B, C (GHz): 1.93184, 1.49691, 1.17564
Dipole moment mu (Debye): 3.5723
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1221.4903
Zero-point vibrational energy (Hartree): 0.192709
Internal energy at 0 K (Hartree): -404.388117
Internal energy at 298.15 K (Hartree): -404.377829
Enthalpy at 298.15 K (Hartree): -404.376885
Free energy at 298.15 K (Hartree): -404.422942
Heat capacity at 298.15 K (cal/mol K): 38.121
Atomization energy at 0 K (kcal/mol): -2076.2540885161
Atomization energy at 298.15 K (kcal/mol): -2089.3508288551
Atomization enthalpy at 298.15 K (kcal/mol): -2101.798724888
Atomization free energy at 298.15 K (kcal/mol): -1928.4876416871