Molecule SMILES: CC12C3C4C(N14)C23CO
Rotational constants A, B, C (GHz): 2.77596, 1.52477, 1.19301
Dipole moment mu (Debye): 0.4362
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1077.1309
Zero-point vibrational energy (Hartree): 0.146158
Internal energy at 0 K (Hartree): -401.822618
Internal energy at 298.15 K (Hartree): -401.814264
Enthalpy at 298.15 K (Hartree): -401.81332
Free energy at 298.15 K (Hartree): -401.855664
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1722.083616353
Atomization energy at 298.15 K (kcal/mol): -1732.839748122
Atomization enthalpy at 298.15 K (kcal/mol): -1742.915660135
Atomization free energy at 298.15 K (kcal/mol): -1599.9427545571