Molecule SMILES: CN1C2C3COC3C12C
Rotational constants A, B, C (GHz): 2.49436, 1.71302, 1.42196
Dipole moment mu (Debye): 1.3925
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1029.1212
Zero-point vibrational energy (Hartree): 0.170483
Internal energy at 0 K (Hartree): -403.060767
Internal energy at 298.15 K (Hartree): -403.05245
Enthalpy at 298.15 K (Hartree): -403.051506
Free energy at 298.15 K (Hartree): -403.093089
Heat capacity at 298.15 K (cal/mol K): 32.516
Atomization energy at 0 K (kcal/mol): -1871.18163728
Atomization energy at 298.15 K (kcal/mol): -1883.7380923701
Atomization enthalpy at 298.15 K (kcal/mol): -1894.999996393
Atomization free energy at 298.15 K (kcal/mol): -1735.215497196