Molecule SMILES: CC1(C)C2C(O)C(=N)N12
Rotational constants A, B, C (GHz): 2.51265, 1.42778, 1.26491
Dipole moment mu (Debye): 3.1575
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1105.8263
Zero-point vibrational energy (Hartree): 0.157883
Internal energy at 0 K (Hartree): -419.165577
Internal energy at 298.15 K (Hartree): -419.156478
Enthalpy at 298.15 K (Hartree): -419.155534
Free energy at 298.15 K (Hartree): -419.198784
Heat capacity at 298.15 K (cal/mol K): 34.705
Atomization energy at 0 K (kcal/mol): -1788.3466842261
Atomization energy at 298.15 K (kcal/mol): -1799.5232470251
Atomization enthalpy at 298.15 K (kcal/mol): -1810.192155043
Atomization free energy at 298.15 K (kcal/mol): -1659.313263574