Molecule SMILES: CCC1(CC1C)C(N)=O
Rotational constants A, B, C (GHz): 1.86721, 1.47657, 1.03358
Dipole moment mu (Debye): 3.3283
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1290.093
Zero-point vibrational energy (Hartree): 0.193069
Internal energy at 0 K (Hartree): -404.384381
Internal energy at 298.15 K (Hartree): -404.374004
Enthalpy at 298.15 K (Hartree): -404.37306
Free energy at 298.15 K (Hartree): -404.419369
Heat capacity at 298.15 K (cal/mol K): 38.863
Atomization energy at 0 K (kcal/mol): -2073.9097148921
Atomization energy at 298.15 K (kcal/mol): -2086.9506069301
Atomization enthalpy at 298.15 K (kcal/mol): -2099.398502963
Atomization free energy at 298.15 K (kcal/mol): -1926.2455520301