Molecule SMILES: CCCC1CN=CO1
Rotational constants A, B, C (GHz): 5.49952, 1.07034, 0.97729
Dipole moment mu (Debye): 1.8693
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1240.4698
Zero-point vibrational energy (Hartree): 0.166488
Internal energy at 0 K (Hartree): -365.087734
Internal energy at 298.15 K (Hartree): -365.079496
Enthalpy at 298.15 K (Hartree): -365.078552
Free energy at 298.15 K (Hartree): -365.121224
Heat capacity at 298.15 K (cal/mol K): 29.554
Atomization energy at 0 K (kcal/mol): -1791.9517234311
Atomization energy at 298.15 K (kcal/mol): -1803.6685714791
Atomization enthalpy at 298.15 K (kcal/mol): -1814.338107006
Atomization free energy at 298.15 K (kcal/mol): -1665.845632264