Molecule SMILES: CC12C3C1N1C3C21CO
Rotational constants A, B, C (GHz): 3.12577, 1.50536, 1.20285
Dipole moment mu (Debye): 2.9248
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1062.79
Zero-point vibrational energy (Hartree): 0.146926
Internal energy at 0 K (Hartree): -401.825018
Internal energy at 298.15 K (Hartree): -401.817049
Enthalpy at 298.15 K (Hartree): -401.816104
Free energy at 298.15 K (Hartree): -401.857377
Heat capacity at 298.15 K (cal/mol K): 30.893
Atomization energy at 0 K (kcal/mol): -1723.589637953
Atomization energy at 298.15 K (kcal/mol): -1734.5873606871
Atomization enthalpy at 298.15 K (kcal/mol): -1744.662645191
Atomization free energy at 298.15 K (kcal/mol): -1601.017677474