Molecule SMILES: CCC1(C)NC(C)C1=O
Rotational constants A, B, C (GHz): 2.34343, 1.20037, 1.07115
Dipole moment mu (Debye): 2.46
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1309.8613
Zero-point vibrational energy (Hartree): 0.191832
Internal energy at 0 K (Hartree): -404.359943
Internal energy at 298.15 K (Hartree): -404.349509
Enthalpy at 298.15 K (Hartree): -404.348565
Free energy at 298.15 K (Hartree): -404.39529
Heat capacity at 298.15 K (cal/mol K): 38.204
Atomization energy at 0 K (kcal/mol): -2058.57464995
Atomization energy at 298.15 K (kcal/mol): -2071.5797739751
Atomization enthalpy at 298.15 K (kcal/mol): -2084.027670008
Atomization free energy at 298.15 K (kcal/mol): -1911.135762819