Molecule SMILES: CN1C2C=C3COC3C12
Rotational constants A, B, C (GHz): 2.9436, 1.67386, 1.53787
Dipole moment mu (Debye): 1.601
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 944.3031
Zero-point vibrational energy (Hartree): 0.14878
Internal energy at 0 K (Hartree): -401.867489
Internal energy at 298.15 K (Hartree): -401.860119
Enthalpy at 298.15 K (Hartree): -401.859175
Free energy at 298.15 K (Hartree): -401.899078
Heat capacity at 298.15 K (cal/mol K): 29.042
Atomization energy at 0 K (kcal/mol): -1750.240572692
Atomization energy at 298.15 K (kcal/mol): -1761.6141733171
Atomization enthalpy at 298.15 K (kcal/mol): -1771.69008533
Atomization free energy at 298.15 K (kcal/mol): -1627.185430283