Molecule SMILES: O=C1CN2C3C4C(C23)C14
Rotational constants A, B, C (GHz): 3.3529, 1.85258, 1.44579
Dipole moment mu (Debye): 3.1503
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 887.8715
Zero-point vibrational energy (Hartree): 0.126145
Internal energy at 0 K (Hartree): -400.693626
Internal energy at 298.15 K (Hartree): -400.687343
Enthalpy at 298.15 K (Hartree): -400.686399
Free energy at 298.15 K (Hartree): -400.724263
Heat capacity at 298.15 K (cal/mol K): 26.018
Atomization energy at 0 K (kcal/mol): -1641.482595339
Atomization energy at 298.15 K (kcal/mol): -1651.7611927591
Atomization enthalpy at 298.15 K (kcal/mol): -1660.651112762
Atomization free energy at 298.15 K (kcal/mol): -1531.201026134