Molecule SMILES: CC(O)C1CN=CO1
Rotational constants A, B, C (GHz): 4.09248, 1.55245, 1.4444
Dipole moment mu (Debye): 2.1131
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 926.6539
Zero-point vibrational energy (Hartree): 0.142753
Internal energy at 0 K (Hartree): -401.01509
Internal energy at 298.15 K (Hartree): -401.007261
Enthalpy at 298.15 K (Hartree): -401.006317
Free energy at 298.15 K (Hartree): -401.047496
Heat capacity at 298.15 K (cal/mol K): 28.765
Atomization energy at 0 K (kcal/mol): -1610.033726786
Atomization energy at 298.15 K (kcal/mol): -1620.229493018
Atomization enthalpy at 298.15 K (kcal/mol): -1629.713036535
Atomization free energy at 298.15 K (kcal/mol): -1496.362353963