Molecule SMILES: OC12CN3C1C1CC1C23
Rotational constants A, B, C (GHz): 2.94998, 1.95956, 1.56165
Dipole moment mu (Debye): 1.5209
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 896.7672
Zero-point vibrational energy (Hartree): 0.149847
Internal energy at 0 K (Hartree): -401.864636
Internal energy at 298.15 K (Hartree): -401.85796
Enthalpy at 298.15 K (Hartree): -401.857016
Free energy at 298.15 K (Hartree): -401.895167
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1748.450289515
Atomization energy at 298.15 K (kcal/mol): -1760.2593813861
Atomization enthalpy at 298.15 K (kcal/mol): -1770.335293399
Atomization free energy at 298.15 K (kcal/mol): -1624.7312425841