Molecule SMILES: CCC1(C)CC(=O)N1C
Rotational constants A, B, C (GHz): 2.47683, 1.23119, 1.08372
Dipole moment mu (Debye): 3.9742
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1267.1941
Zero-point vibrational energy (Hartree): 0.19244
Internal energy at 0 K (Hartree): -404.387033
Internal energy at 298.15 K (Hartree): -404.376715
Enthalpy at 298.15 K (Hartree): -404.375771
Free energy at 298.15 K (Hartree): -404.42215
Heat capacity at 298.15 K (cal/mol K): 37.724
Atomization energy at 0 K (kcal/mol): -2075.57386876
Atomization energy at 298.15 K (kcal/mol): -2088.6517838291
Atomization enthalpy at 298.15 K (kcal/mol): -2101.099679862
Atomization free energy at 298.15 K (kcal/mol): -1927.9906545591