Molecule SMILES: OC12C3CN4C(C13)C24
Rotational constants A, B, C (GHz): 4.10568, 2.3552, 2.11764
Dipole moment mu (Debye): 1.4287
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 691.068
Zero-point vibrational energy (Hartree): 0.120442
Internal energy at 0 K (Hartree): -362.591865
Internal energy at 298.15 K (Hartree): -362.586108
Enthalpy at 298.15 K (Hartree): -362.585163
Free energy at 298.15 K (Hartree): -362.621263
Heat capacity at 298.15 K (cal/mol K): 24.097
Atomization energy at 0 K (kcal/mol): -1481.474702938
Atomization energy at 298.15 K (kcal/mol): -1491.1941898391
Atomization enthalpy at 298.15 K (kcal/mol): -1499.491113837
Atomization free energy at 298.15 K (kcal/mol): -1379.5427684871