Molecule SMILES: OC12C3CC1C3C21CN1
Rotational constants A, B, C (GHz): 3.16752, 1.59768, 1.33631
Dipole moment mu (Debye): 2.1108
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 998.1173
Zero-point vibrational energy (Hartree): 0.147866
Internal energy at 0 K (Hartree): -401.836536
Internal energy at 298.15 K (Hartree): -401.829065
Enthalpy at 298.15 K (Hartree): -401.828121
Free energy at 298.15 K (Hartree): -401.868057
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1730.8172866151
Atomization energy at 298.15 K (kcal/mol): -1742.1275088311
Atomization enthalpy at 298.15 K (kcal/mol): -1752.203420844
Atomization free energy at 298.15 K (kcal/mol): -1607.7194735941