Molecule SMILES: CCC(O)C1=CN=CO1
Rotational constants A, B, C (GHz): 4.04258, 0.926, 0.91677
Dipole moment mu (Debye): 1.7867
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1356.1137
Zero-point vibrational energy (Hartree): 0.14773
Internal energy at 0 K (Hartree): -439.117229
Internal energy at 298.15 K (Hartree): -439.108341
Enthalpy at 298.15 K (Hartree): -439.107397
Free energy at 298.15 K (Hartree): -439.151571
Heat capacity at 298.15 K (cal/mol K): 32.037
Atomization energy at 0 K (kcal/mol): -1770.2788175891
Atomization energy at 298.15 K (kcal/mol): -1780.699232043
Atomization enthalpy at 298.15 K (kcal/mol): -1790.775144056
Atomization free energy at 298.15 K (kcal/mol): -1648.695183785