Molecule SMILES: C1CC11OC2C3CN3C12
Rotational constants A, B, C (GHz): 3.65283, 1.53218, 1.39414
Dipole moment mu (Debye): 0.4205
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 976.0685
Zero-point vibrational energy (Hartree): 0.148317
Internal energy at 0 K (Hartree): -401.84611
Internal energy at 298.15 K (Hartree): -401.839151
Enthalpy at 298.15 K (Hartree): -401.838207
Free energy at 298.15 K (Hartree): -401.877202
Heat capacity at 298.15 K (cal/mol K): 28.71
Atomization energy at 0 K (kcal/mol): -1736.8250577811
Atomization energy at 298.15 K (kcal/mol): -1748.4565646051
Atomization enthalpy at 298.15 K (kcal/mol): -1758.532476618
Atomization free energy at 298.15 K (kcal/mol): -1613.458043399