Molecule SMILES: CC(=N)OCCCC#N
Rotational constants A, B, C (GHz): 6.43798, 0.52601, 0.49219
Dipole moment mu (Debye): 4.3773
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 2141.1858
Zero-point vibrational energy (Hartree): 0.157863
Internal energy at 0 K (Hartree): -419.239545
Internal energy at 298.15 K (Hartree): -419.229202
Enthalpy at 298.15 K (Hartree): -419.228258
Free energy at 298.15 K (Hartree): -419.276569
Heat capacity at 298.15 K (cal/mol K): 35.19
Atomization energy at 0 K (kcal/mol): -1834.7622699381
Atomization energy at 298.15 K (kcal/mol): -1845.158211541
Atomization enthalpy at 298.15 K (kcal/mol): -1855.827119559
Atomization free energy at 298.15 K (kcal/mol): -1708.124051139