Molecule SMILES: C1OC2CN3CC=CC123
Rotational constants A, B, C (GHz): 3.41487, 1.67713, 1.3499
Dipole moment mu (Debye): 2.4354
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 967.0828
Zero-point vibrational energy (Hartree): 0.149745
Internal energy at 0 K (Hartree): -401.902351
Internal energy at 298.15 K (Hartree): -401.895577
Enthalpy at 298.15 K (Hartree): -401.894633
Free energy at 298.15 K (Hartree): -401.933338
Heat capacity at 298.15 K (cal/mol K): 27.582
Atomization energy at 0 K (kcal/mol): -1772.11679145
Atomization energy at 298.15 K (kcal/mol): -1783.8643874391
Atomization enthalpy at 298.15 K (kcal/mol): -1793.940299452
Atomization free energy at 298.15 K (kcal/mol): -1648.683888623