Molecule SMILES: CC(C)N1CC=CC1=O
Rotational constants A, B, C (GHz): 2.7176, 1.35267, 1.13285
Dipole moment mu (Debye): 3.9372
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1177.3056
Zero-point vibrational energy (Hartree): 0.17108
Internal energy at 0 K (Hartree): -403.203969
Internal energy at 298.15 K (Hartree): -403.194922
Enthalpy at 298.15 K (Hartree): -403.193978
Free energy at 298.15 K (Hartree): -403.237981
Heat capacity at 298.15 K (cal/mol K): 33.824
Atomization energy at 0 K (kcal/mol): -1961.042181098
Atomization energy at 298.15 K (kcal/mol): -1973.1405546181
Atomization enthalpy at 298.15 K (kcal/mol): -1984.402458641
Atomization free energy at 298.15 K (kcal/mol): -1826.136531224