Molecule SMILES: CC1C(C)N2C1CC2=O
Rotational constants A, B, C (GHz): 2.2292, 1.74284, 1.34238
Dipole moment mu (Debye): 3.6712
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1057.195
Zero-point vibrational energy (Hartree): 0.171035
Internal energy at 0 K (Hartree): -403.147331
Internal energy at 298.15 K (Hartree): -403.138779
Enthalpy at 298.15 K (Hartree): -403.137835
Free energy at 298.15 K (Hartree): -403.180347
Heat capacity at 298.15 K (cal/mol K): 32.955
Atomization energy at 0 K (kcal/mol): -1925.501326356
Atomization energy at 298.15 K (kcal/mol): -1937.9103168311
Atomization enthalpy at 298.15 K (kcal/mol): -1949.172220854
Atomization free energy at 298.15 K (kcal/mol): -1789.970677518