Molecule SMILES: C1OC1C12CC3CN1C23
Rotational constants A, B, C (GHz): 4.32106, 1.22913, 1.17351
Dipole moment mu (Debye): 1.5792
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1093.7149
Zero-point vibrational energy (Hartree): 0.148685
Internal energy at 0 K (Hartree): -401.85228
Internal energy at 298.15 K (Hartree): -401.845119
Enthalpy at 298.15 K (Hartree): -401.844175
Free energy at 298.15 K (Hartree): -401.884236
Heat capacity at 298.15 K (cal/mol K): 28.215
Atomization energy at 0 K (kcal/mol): -1740.6967883111
Atomization energy at 298.15 K (kcal/mol): -1752.201538317
Atomization enthalpy at 298.15 K (kcal/mol): -1762.27745033
Atomization free energy at 298.15 K (kcal/mol): -1617.8719417051