Molecule SMILES: CC12CC1N=C(CO)O2
Rotational constants A, B, C (GHz): 4.05778, 1.11178, 0.97618
Dipole moment mu (Debye): 3.2908
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1238.8654
Zero-point vibrational energy (Hartree): 0.146998
Internal energy at 0 K (Hartree): -439.088227
Internal energy at 298.15 K (Hartree): -439.079622
Enthalpy at 298.15 K (Hartree): -439.078677
Free energy at 298.15 K (Hartree): -439.121524
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1752.0798015711
Atomization energy at 298.15 K (kcal/mol): -1762.677801072
Atomization enthalpy at 298.15 K (kcal/mol): -1772.7530855761
Atomization free energy at 298.15 K (kcal/mol): -1629.8404208621