Molecule SMILES: CC1(C)C2OC(=N)C12N
Rotational constants A, B, C (GHz): 2.51861, 1.54109, 1.25238
Dipole moment mu (Debye): 1.7017
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1088.9121
Zero-point vibrational energy (Hartree): 0.158082
Internal energy at 0 K (Hartree): -419.17988
Internal energy at 298.15 K (Hartree): -419.170645
Enthalpy at 298.15 K (Hartree): -419.1697
Free energy at 298.15 K (Hartree): -419.213098
Heat capacity at 298.15 K (cal/mol K): 35.257
Atomization energy at 0 K (kcal/mol): -1797.3219454531
Atomization energy at 298.15 K (kcal/mol): -1808.413167028
Atomization enthalpy at 298.15 K (kcal/mol): -1819.081447537
Atomization free energy at 298.15 K (kcal/mol): -1668.2954274