Molecule SMILES: OC12CC3C1C1CN1C23
Rotational constants A, B, C (GHz): 2.98688, 1.96444, 1.57086
Dipole moment mu (Debye): 1.5554
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 891.0778
Zero-point vibrational energy (Hartree): 0.14978
Internal energy at 0 K (Hartree): -401.871038
Internal energy at 298.15 K (Hartree): -401.864414
Enthalpy at 298.15 K (Hartree): -401.86347
Free energy at 298.15 K (Hartree): -401.901505
Heat capacity at 298.15 K (cal/mol K): 28.239
Atomization energy at 0 K (kcal/mol): -1752.4676021331
Atomization energy at 298.15 K (kcal/mol): -1764.309324472
Atomization enthalpy at 298.15 K (kcal/mol): -1774.385236485
Atomization free energy at 298.15 K (kcal/mol): -1628.708394626