Molecule SMILES: OC12CC34N=CN(C13)C24
Rotational constants A, B, C (GHz): 4.19301, 1.74038, 1.44625
Dipole moment mu (Debye): 2.1372
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 865.1832
Zero-point vibrational energy (Hartree): 0.113038
Internal energy at 0 K (Hartree): -416.658273
Internal energy at 298.15 K (Hartree): -416.651949
Enthalpy at 298.15 K (Hartree): -416.651004
Free energy at 298.15 K (Hartree): -416.68848
Heat capacity at 298.15 K (cal/mol K): 26.397
Atomization energy at 0 K (kcal/mol): -1470.694098318
Atomization energy at 298.15 K (kcal/mol): -1480.0577876161
Atomization enthalpy at 298.15 K (kcal/mol): -1488.354084105
Atomization free energy at 298.15 K (kcal/mol): -1366.5200742101