Molecule SMILES: CC1N2C3C2C1(C)C3O
Rotational constants A, B, C (GHz): 2.34088, 1.69098, 1.43312
Dipole moment mu (Debye): 1.2406
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1034.6942
Zero-point vibrational energy (Hartree): 0.170164
Internal energy at 0 K (Hartree): -403.083922
Internal energy at 298.15 K (Hartree): -403.075342
Enthalpy at 298.15 K (Hartree): -403.074398
Free energy at 298.15 K (Hartree): -403.116399
Heat capacity at 298.15 K (cal/mol K): 33.787
Atomization energy at 0 K (kcal/mol): -1885.711608175
Atomization energy at 298.15 K (kcal/mol): -1898.103028398
Atomization enthalpy at 298.15 K (kcal/mol): -1909.364932421
Atomization free energy at 298.15 K (kcal/mol): -1749.842731986