Molecule SMILES: CC12CN3CC1C23CO
Rotational constants A, B, C (GHz): 2.51407, 1.52987, 1.22837
Dipole moment mu (Debye): 2.0974
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1108.5917
Zero-point vibrational energy (Hartree): 0.171317
Internal energy at 0 K (Hartree): -403.072337
Internal energy at 298.15 K (Hartree): -403.063812
Enthalpy at 298.15 K (Hartree): -403.062868
Free energy at 298.15 K (Hartree): -403.10554
Heat capacity at 298.15 K (cal/mol K): 32.769
Atomization energy at 0 K (kcal/mol): -1878.44191641
Atomization energy at 298.15 K (kcal/mol): -1890.867849628
Atomization enthalpy at 298.15 K (kcal/mol): -1902.129753651
Atomization free energy at 298.15 K (kcal/mol): -1743.0286117551