Molecule SMILES: CN1C2C3C4C3C2(O)C14
Rotational constants A, B, C (GHz): 2.95052, 1.85263, 1.48875
Dipole moment mu (Debye): 1.1341
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 931.3476
Zero-point vibrational energy (Hartree): 0.147925
Internal energy at 0 K (Hartree): -401.855495
Internal energy at 298.15 K (Hartree): -401.848315
Enthalpy at 298.15 K (Hartree): -401.84737
Free energy at 298.15 K (Hartree): -401.886553
Heat capacity at 298.15 K (cal/mol K): 29.684
Atomization energy at 0 K (kcal/mol): -1742.7142297461
Atomization energy at 298.15 K (kcal/mol): -1754.2070570811
Atomization enthalpy at 298.15 K (kcal/mol): -1764.282341585
Atomization free energy at 298.15 K (kcal/mol): -1619.325880058