Molecule SMILES: CC1(C(=O)NC12CC2)C
Rotational constants A, B, C (GHz): 2.38175, 1.48705, 1.26007
Dipole moment mu (Debye): 3.5219
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1116.1668
Zero-point vibrational energy (Hartree): 0.168952
Internal energy at 0 K (Hartree): -403.164192
Internal energy at 298.15 K (Hartree): -403.15469
Enthalpy at 298.15 K (Hartree): -403.153746
Free energy at 298.15 K (Hartree): -403.198026
Heat capacity at 298.15 K (cal/mol K): 35.892
Atomization energy at 0 K (kcal/mol): -1936.0817556051
Atomization energy at 298.15 K (kcal/mol): -1947.8946125301
Atomization enthalpy at 298.15 K (kcal/mol): -1959.156516553
Atomization free energy at 298.15 K (kcal/mol): -1801.0644091291