Molecule SMILES: CCC12C3C4C(N14)C23O
Rotational constants A, B, C (GHz): 2.73534, 1.59709, 1.2294
Dipole moment mu (Debye): 2.42
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1063.8552
Zero-point vibrational energy (Hartree): 0.146211
Internal energy at 0 K (Hartree): -401.824103
Internal energy at 298.15 K (Hartree): -401.816002
Enthalpy at 298.15 K (Hartree): -401.815058
Free energy at 298.15 K (Hartree): -401.856712
Heat capacity at 298.15 K (cal/mol K): 31.471
Atomization energy at 0 K (kcal/mol): -1723.015467218
Atomization energy at 298.15 K (kcal/mol): -1733.9303587641
Atomization enthalpy at 298.15 K (kcal/mol): -1744.006270777
Atomization free energy at 298.15 K (kcal/mol): -1600.6003839891