Molecule SMILES: CCCCC(=NO)C
Rotational constants A, B, C (GHz): 5.29897, 0.74675, 0.71261
Dipole moment mu (Debye): 0.7178
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1654.9943
Zero-point vibrational energy (Hartree): 0.18597
Internal energy at 0 K (Hartree): -366.239746
Internal energy at 298.15 K (Hartree): -366.229382
Enthalpy at 298.15 K (Hartree): -366.228438
Free energy at 298.15 K (Hartree): -366.276079
Heat capacity at 298.15 K (cal/mol K): 36.184
Atomization energy at 0 K (kcal/mol): -1886.9980016251
Atomization energy at 298.15 K (kcal/mol): -1899.1578710271
Atomization enthalpy at 298.15 K (kcal/mol): -1911.013398564
Atomization free energy at 298.15 K (kcal/mol): -1749.3049567731