Molecule SMILES: CC1=CC(=O)C(N1)(C)C
Rotational constants A, B, C (GHz): 2.53533, 1.39945, 1.12872
Dipole moment mu (Debye): 4.9149
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1186.3078
Zero-point vibrational energy (Hartree): 0.169558
Internal energy at 0 K (Hartree): -403.20829
Internal energy at 298.15 K (Hartree): -403.198698
Enthalpy at 298.15 K (Hartree): -403.197754
Free energy at 298.15 K (Hartree): -403.242152
Heat capacity at 298.15 K (cal/mol K): 36.114
Atomization energy at 0 K (kcal/mol): -1963.753647487
Atomization energy at 298.15 K (kcal/mol): -1975.510028602
Atomization enthalpy at 298.15 K (kcal/mol): -1986.771932625
Atomization free energy at 298.15 K (kcal/mol): -1828.753871263