Molecule SMILES: CCC1CC(C)C(=N)O1
Rotational constants A, B, C (GHz): 2.4546, 1.22393, 1.0165
Dipole moment mu (Debye): 3.0477
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1314.5025
Zero-point vibrational energy (Hartree): 0.194712
Internal energy at 0 K (Hartree): -404.388394
Internal energy at 298.15 K (Hartree): -404.378814
Enthalpy at 298.15 K (Hartree): -404.37787
Free energy at 298.15 K (Hartree): -404.423387
Heat capacity at 298.15 K (cal/mol K): 35.557
Atomization energy at 0 K (kcal/mol): -2076.4279085091
Atomization energy at 298.15 K (kcal/mol): -2089.9689252201
Atomization enthalpy at 298.15 K (kcal/mol): -2102.416821253
Atomization free energy at 298.15 K (kcal/mol): -1928.7668831921