Molecule SMILES: CC1(C)CC1(C)C(N)=O
Rotational constants A, B, C (GHz): 2.28682, 1.34714, 1.19144
Dipole moment mu (Debye): 3.176
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1206.9717
Zero-point vibrational energy (Hartree): 0.191901
Internal energy at 0 K (Hartree): -404.38351
Internal energy at 298.15 K (Hartree): -404.372854
Enthalpy at 298.15 K (Hartree): -404.37191
Free energy at 298.15 K (Hartree): -404.418652
Heat capacity at 298.15 K (cal/mol K): 39.916
Atomization energy at 0 K (kcal/mol): -2073.3631545531
Atomization energy at 298.15 K (kcal/mol): -2086.2289715801
Atomization enthalpy at 298.15 K (kcal/mol): -2098.676867613
Atomization free energy at 298.15 K (kcal/mol): -1925.7956280771