Molecule SMILES: CCCC(=NO)CO
Rotational constants A, B, C (GHz): 3.7898, 1.01894, 0.86667
Dipole moment mu (Debye): 1.49
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1361.5638
Zero-point vibrational energy (Hartree): 0.163628
Internal energy at 0 K (Hartree): -402.158833
Internal energy at 298.15 K (Hartree): -402.149256
Enthalpy at 298.15 K (Hartree): -402.148312
Free energy at 298.15 K (Hartree): -402.19348
Heat capacity at 298.15 K (cal/mol K): 34.273
Atomization energy at 0 K (kcal/mol): -1699.8911330591
Atomization energy at 298.15 K (kcal/mol): -1710.767119047
Atomization enthalpy at 298.15 K (kcal/mol): -1721.436654574
Atomization free energy at 298.15 K (kcal/mol): -1574.2550461331