Molecule SMILES: CC12CN3C4C(C13)C24O
Rotational constants A, B, C (GHz): 2.32846, 2.24744, 1.60057
Dipole moment mu (Debye): 1.3402
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 905.3097
Zero-point vibrational energy (Hartree): 0.147637
Internal energy at 0 K (Hartree): -401.849036
Internal energy at 298.15 K (Hartree): -401.841677
Enthalpy at 298.15 K (Hartree): -401.840733
Free energy at 298.15 K (Hartree): -401.880228
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1738.6611491151
Atomization energy at 298.15 K (kcal/mol): -1750.0416523391
Atomization enthalpy at 298.15 K (kcal/mol): -1760.117564352
Atomization free energy at 298.15 K (kcal/mol): -1615.356885633