Molecule SMILES: CC(C)C12CC1OC=N2
Rotational constants A, B, C (GHz): 3.18823, 1.31724, 1.12049
Dipole moment mu (Debye): 1.2721
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1159.7112
Zero-point vibrational energy (Hartree): 0.170907
Internal energy at 0 K (Hartree): -403.153003
Internal energy at 298.15 K (Hartree): -403.144452
Enthalpy at 298.15 K (Hartree): -403.143508
Free energy at 298.15 K (Hartree): -403.186117
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1929.0605574041
Atomization energy at 298.15 K (kcal/mol): -1941.4701753881
Atomization enthalpy at 298.15 K (kcal/mol): -1952.732079411
Atomization free energy at 298.15 K (kcal/mol): -1793.5914044481