Molecule SMILES: CC1(CO1)C1=CON=C1
Rotational constants A, B, C (GHz): 3.71123, 1.22851, 1.00001
Dipole moment mu (Debye): 3.4978
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1153.4393
Zero-point vibrational energy (Hartree): 0.123891
Internal energy at 0 K (Hartree): -437.858381
Internal energy at 298.15 K (Hartree): -437.850568
Enthalpy at 298.15 K (Hartree): -437.849624
Free energy at 298.15 K (Hartree): -437.891322
Heat capacity at 298.15 K (cal/mol K): 29.035
Atomization energy at 0 K (kcal/mol): -1608.1919878711
Atomization energy at 298.15 K (kcal/mol): -1617.509869012
Atomization enthalpy at 298.15 K (kcal/mol): -1626.399789015
Atomization free energy at 298.15 K (kcal/mol): -1499.10017573