Molecule SMILES: CC1C2C3C(N13)C21CO1
Rotational constants A, B, C (GHz): 2.82451, 1.82676, 1.39637
Dipole moment mu (Debye): 2.3081
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 964.685
Zero-point vibrational energy (Hartree): 0.147855
Internal energy at 0 K (Hartree): -401.856845
Internal energy at 298.15 K (Hartree): -401.849564
Enthalpy at 298.15 K (Hartree): -401.84862
Free energy at 298.15 K (Hartree): -401.888196
Heat capacity at 298.15 K (cal/mol K): 29.348
Atomization energy at 0 K (kcal/mol): -1743.5613668961
Atomization energy at 298.15 K (kcal/mol): -1754.990815822
Atomization enthalpy at 298.15 K (kcal/mol): -1765.066727835
Atomization free energy at 298.15 K (kcal/mol): -1620.3568773451