Molecule SMILES: CC12C3CN1C3C21CO1
Rotational constants A, B, C (GHz): 3.13545, 1.62471, 1.34282
Dipole moment mu (Debye): 0.7843
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 998.484
Zero-point vibrational energy (Hartree): 0.147041
Internal energy at 0 K (Hartree): -401.824001
Internal energy at 298.15 K (Hartree): -401.816489
Enthalpy at 298.15 K (Hartree): -401.815545
Free energy at 298.15 K (Hartree): -401.855627
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1722.9514613
Atomization energy at 298.15 K (kcal/mol): -1734.2359556471
Atomization enthalpy at 298.15 K (kcal/mol): -1744.31186766
Atomization free energy at 298.15 K (kcal/mol): -1599.9195367241