Molecule SMILES: CC1NC11COC=NC1
Rotational constants A, B, C (GHz): 3.53415, 1.24669, 1.0695
Dipole moment mu (Debye): 2.3113
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1168.8819
Zero-point vibrational energy (Hartree): 0.161103
Internal energy at 0 K (Hartree): -419.194944
Internal energy at 298.15 K (Hartree): -419.186701
Enthalpy at 298.15 K (Hartree): -419.185756
Free energy at 298.15 K (Hartree): -419.227786
Heat capacity at 298.15 K (cal/mol K): 31.239
Atomization energy at 0 K (kcal/mol): -1806.7747410291
Atomization energy at 298.15 K (kcal/mol): -1818.4884515321
Atomization enthalpy at 298.15 K (kcal/mol): -1829.156732041
Atomization free energy at 298.15 K (kcal/mol): -1677.512279592