Molecule SMILES: OC1CC23CC12N=CO3
Rotational constants A, B, C (GHz): 3.56497, 1.5475, 1.41998
Dipole moment mu (Debye): 0.0905
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 931.2649
Zero-point vibrational energy (Hartree): 0.125149
Internal energy at 0 K (Hartree): -437.834109
Internal energy at 298.15 K (Hartree): -437.827079
Enthalpy at 298.15 K (Hartree): -437.826135
Free energy at 298.15 K (Hartree): -437.865248
Heat capacity at 298.15 K (cal/mol K): 28.184
Atomization energy at 0 K (kcal/mol): -1592.9610894231
Atomization energy at 298.15 K (kcal/mol): -1602.7703101111
Atomization enthalpy at 298.15 K (kcal/mol): -1611.660230114
Atomization free energy at 298.15 K (kcal/mol): -1482.738506064