Molecule SMILES: CC1(C)CC1CC(N)=O
Rotational constants A, B, C (GHz): 3.48756, 0.82084, 0.75899
Dipole moment mu (Debye): 3.8393
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1589.0094
Zero-point vibrational energy (Hartree): 0.19222
Internal energy at 0 K (Hartree): -404.382972
Internal energy at 298.15 K (Hartree): -404.372292
Enthalpy at 298.15 K (Hartree): -404.371348
Free energy at 298.15 K (Hartree): -404.419351
Heat capacity at 298.15 K (cal/mol K): 39.136
Atomization energy at 0 K (kcal/mol): -2073.0255547111
Atomization energy at 298.15 K (kcal/mol): -2085.8763115221
Atomization enthalpy at 298.15 K (kcal/mol): -2098.324207555
Atomization free energy at 298.15 K (kcal/mol): -1926.2342568681