Molecule SMILES: CCCC(=NC)OC
Rotational constants A, B, C (GHz): 2.71496, 1.2487, 0.87854
Dipole moment mu (Debye): 2.6361
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1371.0729
Zero-point vibrational energy (Hartree): 0.185956
Internal energy at 0 K (Hartree): -366.267971
Internal energy at 298.15 K (Hartree): -366.257433
Enthalpy at 298.15 K (Hartree): -366.256489
Free energy at 298.15 K (Hartree): -366.304639
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -1904.70944315
Atomization energy at 298.15 K (kcal/mol): -1916.760125986
Atomization enthalpy at 298.15 K (kcal/mol): -1928.615653523
Atomization free energy at 298.15 K (kcal/mol): -1767.2266138131