Molecule SMILES: COC12C3C1N1C3C21C
Rotational constants A, B, C (GHz): 3.04147, 1.58067, 1.23461
Dipole moment mu (Debye): 2.1227
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1055.8997
Zero-point vibrational energy (Hartree): 0.145577
Internal energy at 0 K (Hartree): -401.81075
Internal energy at 298.15 K (Hartree): -401.802457
Enthalpy at 298.15 K (Hartree): -401.801513
Free energy at 298.15 K (Hartree): -401.843697
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1714.636339541
Atomization energy at 298.15 K (kcal/mol): -1725.4307493591
Atomization enthalpy at 298.15 K (kcal/mol): -1735.506661372
Atomization free energy at 298.15 K (kcal/mol): -1592.4333543541