Molecule SMILES: CC(C)C1=NC2CC2O1
Rotational constants A, B, C (GHz): 3.55451, 1.18463, 1.04373
Dipole moment mu (Debye): 1.1223
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1236.009
Zero-point vibrational energy (Hartree): 0.171056
Internal energy at 0 K (Hartree): -403.159743
Internal energy at 298.15 K (Hartree): -403.151101
Enthalpy at 298.15 K (Hartree): -403.150157
Free energy at 298.15 K (Hartree): -403.193325
Heat capacity at 298.15 K (cal/mol K): 32.927
Atomization energy at 0 K (kcal/mol): -1933.289968064
Atomization energy at 298.15 K (kcal/mol): -1945.642482729
Atomization enthalpy at 298.15 K (kcal/mol): -1956.904386752
Atomization free energy at 298.15 K (kcal/mol): -1798.1144893201