Molecule SMILES: CC1C2N1C(C)CC2=O
Rotational constants A, B, C (GHz): 2.00153, 1.73889, 1.21705
Dipole moment mu (Debye): 2.5423
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1124.2081
Zero-point vibrational energy (Hartree): 0.170686
Internal energy at 0 K (Hartree): -403.156711
Internal energy at 298.15 K (Hartree): -403.14804
Enthalpy at 298.15 K (Hartree): -403.147096
Free energy at 298.15 K (Hartree): -403.189941
Heat capacity at 298.15 K (cal/mol K): 33.323
Atomization energy at 0 K (kcal/mol): -1931.387360776
Atomization energy at 298.15 K (kcal/mol): -1943.72167768
Atomization enthalpy at 298.15 K (kcal/mol): -1954.983581703
Atomization free energy at 298.15 K (kcal/mol): -1795.990998864