Molecule SMILES: CCC12CN3C(CO1)C23
Rotational constants A, B, C (GHz): 3.2861, 1.47327, 1.2763
Dipole moment mu (Debye): 0.7358
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1067.756
Zero-point vibrational energy (Hartree): 0.172114
Internal energy at 0 K (Hartree): -403.107464
Internal energy at 298.15 K (Hartree): -403.099687
Enthalpy at 298.15 K (Hartree): -403.098743
Free energy at 298.15 K (Hartree): -403.139564
Heat capacity at 298.15 K (cal/mol K): 30.964
Atomization energy at 0 K (kcal/mol): -1900.484425053
Atomization energy at 298.15 K (kcal/mol): -1913.3797350031
Atomization enthalpy at 298.15 K (kcal/mol): -1924.641639026
Atomization free energy at 298.15 K (kcal/mol): -1764.378977971