Molecule SMILES: CC1C23CCC12N=CO3
Rotational constants A, B, C (GHz): 2.77182, 1.7272, 1.56851
Dipole moment mu (Debye): 1.4057
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 948.8079
Zero-point vibrational energy (Hartree): 0.148854
Internal energy at 0 K (Hartree): -401.907356
Internal energy at 298.15 K (Hartree): -401.900011
Enthalpy at 298.15 K (Hartree): -401.899067
Free energy at 298.15 K (Hartree): -401.938652
Heat capacity at 298.15 K (cal/mol K): 29.477
Atomization energy at 0 K (kcal/mol): -1775.2574739951
Atomization energy at 298.15 K (kcal/mol): -1786.6467623451
Atomization enthalpy at 298.15 K (kcal/mol): -1796.722674358
Atomization free energy at 298.15 K (kcal/mol): -1652.0184714491