Molecule SMILES: CC1(C)C2COC(=N)N12
Rotational constants A, B, C (GHz): 2.67678, 1.53234, 1.3176
Dipole moment mu (Debye): 4.0553
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1061.3459
Zero-point vibrational energy (Hartree): 0.159499
Internal energy at 0 K (Hartree): -419.208967
Internal energy at 298.15 K (Hartree): -419.200468
Enthalpy at 298.15 K (Hartree): -419.199523
Free energy at 298.15 K (Hartree): -419.241722
Heat capacity at 298.15 K (cal/mol K): 32.486
Atomization energy at 0 K (kcal/mol): -1815.574299736
Atomization energy at 298.15 K (kcal/mol): -1827.1273679351
Atomization enthalpy at 298.15 K (kcal/mol): -1837.795648444
Atomization free energy at 298.15 K (kcal/mol): -1686.257245016