Molecule SMILES: CC1CC(=O)C=C(C)N1
Rotational constants A, B, C (GHz): 2.07808, 1.59517, 1.05074
Dipole moment mu (Debye): 5.463
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1207.0324
Zero-point vibrational energy (Hartree): 0.171415
Internal energy at 0 K (Hartree): -403.203836
Internal energy at 298.15 K (Hartree): -403.194769
Enthalpy at 298.15 K (Hartree): -403.193825
Free energy at 298.15 K (Hartree): -403.23742
Heat capacity at 298.15 K (cal/mol K): 34.472
Atomization energy at 0 K (kcal/mol): -1960.9587224011
Atomization energy at 298.15 K (kcal/mol): -1973.044545741
Atomization enthalpy at 298.15 K (kcal/mol): -1984.306449764
Atomization free energy at 298.15 K (kcal/mol): -1825.784498675