Molecule SMILES: CC(=O)NC12CC1CC2
Rotational constants A, B, C (GHz): 4.00927, 0.97983, 0.92671
Dipole moment mu (Debye): 3.4756
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1358.5494
Zero-point vibrational energy (Hartree): 0.170366
Internal energy at 0 K (Hartree): -403.156152
Internal energy at 298.15 K (Hartree): -403.14689
Enthalpy at 298.15 K (Hartree): -403.145946
Free energy at 298.15 K (Hartree): -403.191574
Heat capacity at 298.15 K (cal/mol K): 33.968
Atomization energy at 0 K (kcal/mol): -1931.036583245
Atomization energy at 298.15 K (kcal/mol): -1943.00004233
Atomization enthalpy at 298.15 K (kcal/mol): -1954.261946353
Atomization free energy at 298.15 K (kcal/mol): -1797.015721061