Molecule SMILES: C1N2C3C4OC4C=C1C23
Rotational constants A, B, C (GHz): 3.41181, 1.88459, 1.55913
Dipole moment mu (Debye): 1.7313
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 859.3611
Zero-point vibrational energy (Hartree): 0.126106
Internal energy at 0 K (Hartree): -400.61761
Internal energy at 298.15 K (Hartree): -400.611459
Enthalpy at 298.15 K (Hartree): -400.610515
Free energy at 298.15 K (Hartree): -400.647804
Heat capacity at 298.15 K (cal/mol K): 25.8
Atomization energy at 0 K (kcal/mol): -1593.781871195
Atomization energy at 298.15 K (kcal/mol): -1604.1432998031
Atomization enthalpy at 298.15 K (kcal/mol): -1613.033219806
Atomization free energy at 298.15 K (kcal/mol): -1483.222315503