Molecule SMILES: C1C2C1C13COCC21N3
Rotational constants A, B, C (GHz): 3.16276, 1.70494, 1.68567
Dipole moment mu (Debye): 3.0755
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 898.0106
Zero-point vibrational energy (Hartree): 0.150807
Internal energy at 0 K (Hartree): -401.872961
Internal energy at 298.15 K (Hartree): -401.866392
Enthalpy at 298.15 K (Hartree): -401.865448
Free energy at 298.15 K (Hartree): -401.903578
Heat capacity at 298.15 K (cal/mol K): 27.4
Atomization energy at 0 K (kcal/mol): -1753.67430194
Atomization energy at 298.15 K (kcal/mol): -1765.5505372741
Atomization enthalpy at 298.15 K (kcal/mol): -1775.626449287
Atomization free energy at 298.15 K (kcal/mol): -1630.009220783