Molecule SMILES: CC1CC2OC(=N)C2N1
Rotational constants A, B, C (GHz): 2.58865, 1.58361, 1.4191
Dipole moment mu (Debye): 2.1744
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1019.4838
Zero-point vibrational energy (Hartree): 0.161564
Internal energy at 0 K (Hartree): -419.213504
Internal energy at 298.15 K (Hartree): -419.205622
Enthalpy at 298.15 K (Hartree): -419.204678
Free energy at 298.15 K (Hartree): -419.245792
Heat capacity at 298.15 K (cal/mol K): 30.85
Atomization energy at 0 K (kcal/mol): -1818.4213080691
Atomization energy at 298.15 K (kcal/mol): -1830.361549321
Atomization enthalpy at 298.15 K (kcal/mol): -1841.0304573391
Atomization free energy at 298.15 K (kcal/mol): -1688.811206646