Molecule SMILES: CC1CC1C1(CO)CN1
Rotational constants A, B, C (GHz): 2.89241, 1.09965, 0.94802
Dipole moment mu (Debye): 3.1448
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1338.9192
Zero-point vibrational energy (Hartree): 0.194529
Internal energy at 0 K (Hartree): -404.303601
Internal energy at 298.15 K (Hartree): -404.29421
Enthalpy at 298.15 K (Hartree): -404.293266
Free energy at 298.15 K (Hartree): -404.338161
Heat capacity at 298.15 K (cal/mol K): 36.149
Atomization energy at 0 K (kcal/mol): -2023.2195378721
Atomization energy at 298.15 K (kcal/mol): -2036.8791537841
Atomization enthalpy at 298.15 K (kcal/mol): -2049.327049817
Atomization free energy at 298.15 K (kcal/mol): -1875.2868011581