Molecule SMILES: CC1(CN1)C(=N)OC=O
Rotational constants A, B, C (GHz): 2.5152, 1.21573, 1.06528
Dipole moment mu (Debye): 3.3042
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1197.0752
Zero-point vibrational energy (Hartree): 0.134087
Internal energy at 0 K (Hartree): -455.140763
Internal energy at 298.15 K (Hartree): -455.131412
Enthalpy at 298.15 K (Hartree): -455.130467
Free energy at 298.15 K (Hartree): -455.175935
Heat capacity at 298.15 K (cal/mol K): 32.876
Atomization energy at 0 K (kcal/mol): -1636.442443051
Atomization energy at 298.15 K (kcal/mol): -1645.683140585
Atomization enthalpy at 298.15 K (kcal/mol): -1655.165429084
Atomization free energy at 298.15 K (kcal/mol): -1521.757015684