Molecule SMILES: C1C2N=C3OCC3C12
Rotational constants A, B, C (GHz): 4.54607, 2.18525, 1.79001
Dipole moment mu (Debye): 3.5288
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 740.8592
Zero-point vibrational energy (Hartree): 0.121347
Internal energy at 0 K (Hartree): -362.615971
Internal energy at 298.15 K (Hartree): -362.610242
Enthalpy at 298.15 K (Hartree): -362.609298
Free energy at 298.15 K (Hartree): -362.645563
Heat capacity at 298.15 K (cal/mol K): 23.32
Atomization energy at 0 K (kcal/mol): -1496.601434892
Atomization energy at 298.15 K (kcal/mol): -1506.3384920451
Atomization enthalpy at 298.15 K (kcal/mol): -1514.636043552
Atomization free energy at 298.15 K (kcal/mol): -1394.791237187