Molecule SMILES: COC12C3C4C1C2(C)N34
Rotational constants A, B, C (GHz): 2.7734, 1.64966, 1.26907
Dipole moment mu (Debye): 2.3753
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1046.2018
Zero-point vibrational energy (Hartree): 0.145604
Internal energy at 0 K (Hartree): -401.814671
Internal energy at 298.15 K (Hartree): -401.806374
Enthalpy at 298.15 K (Hartree): -401.80543
Free energy at 298.15 K (Hartree): -401.847489
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1717.09680233
Atomization energy at 298.15 K (kcal/mol): -1727.8887021121
Atomization enthalpy at 298.15 K (kcal/mol): -1737.964614125
Atomization free energy at 298.15 K (kcal/mol): -1594.8128684821