Molecule SMILES: CC(=NO)CCC=O
Rotational constants A, B, C (GHz): 6.13298, 0.79579, 0.7401
Dipole moment mu (Debye): 2.2509
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1466.419
Zero-point vibrational energy (Hartree): 0.138576
Internal energy at 0 K (Hartree): -400.973076
Internal energy at 298.15 K (Hartree): -400.963491
Enthalpy at 298.15 K (Hartree): -400.962547
Free energy at 298.15 K (Hartree): -401.008934
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1583.6695636601
Atomization energy at 298.15 K (kcal/mol): -1592.763424088
Atomization enthalpy at 298.15 K (kcal/mol): -1602.246967605
Atomization free energy at 298.15 K (kcal/mol): -1472.1643519051