Molecule SMILES: CN1C2C3OC4C3C2C14
Rotational constants A, B, C (GHz): 3.04263, 2.05321, 1.81873
Dipole moment mu (Debye): 1.2398
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 843.2707
Zero-point vibrational energy (Hartree): 0.149401
Internal energy at 0 K (Hartree): -401.848431
Internal energy at 298.15 K (Hartree): -401.841997
Enthalpy at 298.15 K (Hartree): -401.841053
Free energy at 298.15 K (Hartree): -401.878962
Heat capacity at 298.15 K (cal/mol K): 26.916
Atomization energy at 0 K (kcal/mol): -1738.28150617
Atomization energy at 298.15 K (kcal/mol): -1750.242455219
Atomization enthalpy at 298.15 K (kcal/mol): -1760.318367232
Atomization free energy at 298.15 K (kcal/mol): -1614.562459239