Molecule SMILES: CC12CC3CN1C23CO
Rotational constants A, B, C (GHz): 2.50895, 1.54907, 1.23781
Dipole moment mu (Debye): 1.7542
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1102.5027
Zero-point vibrational energy (Hartree): 0.171183
Internal energy at 0 K (Hartree): -403.085984
Internal energy at 298.15 K (Hartree): -403.077461
Enthalpy at 298.15 K (Hartree): -403.076517
Free energy at 298.15 K (Hartree): -403.11913
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1887.005531733
Atomization energy at 298.15 K (kcal/mol): -1899.4327199691
Atomization enthalpy at 298.15 K (kcal/mol): -1910.694623992
Atomization free energy at 298.15 K (kcal/mol): -1751.556459065