Molecule SMILES: C1OC11C2C3C1CN23
Rotational constants A, B, C (GHz): 4.88123, 2.02978, 1.88138
Dipole moment mu (Debye): 2.5307
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 737.4203
Zero-point vibrational energy (Hartree): 0.120055
Internal energy at 0 K (Hartree): -362.562665
Internal energy at 298.15 K (Hartree): -362.556862
Enthalpy at 298.15 K (Hartree): -362.555918
Free energy at 298.15 K (Hartree): -362.59232
Heat capacity at 298.15 K (cal/mol K): 23.527
Atomization energy at 0 K (kcal/mol): -1463.151440138
Atomization energy at 298.15 K (kcal/mol): -1472.842061625
Atomization enthalpy at 298.15 K (kcal/mol): -1481.139613132
Atomization free energy at 298.15 K (kcal/mol): -1361.3807755