Molecule SMILES: OC12C3C1N1CCC3C21
Rotational constants A, B, C (GHz): 3.99103, 1.57615, 1.43243
Dipole moment mu (Debye): 0.4525
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 941.7653
Zero-point vibrational energy (Hartree): 0.150306
Internal energy at 0 K (Hartree): -401.881164
Internal energy at 298.15 K (Hartree): -401.874562
Enthalpy at 298.15 K (Hartree): -401.873618
Free energy at 298.15 K (Hartree): -401.91173
Heat capacity at 298.15 K (cal/mol K): 27.864
Atomization energy at 0 K (kcal/mol): -1758.821758267
Atomization energy at 298.15 K (kcal/mol): -1770.6772858041
Atomization enthalpy at 298.15 K (kcal/mol): -1780.753197817
Atomization free energy at 298.15 K (kcal/mol): -1635.124674151