Molecule SMILES: OCCCCC(O)C#N
Rotational constants A, B, C (GHz): 5.04037, 0.50395, 0.472
Dipole moment mu (Debye): 4.0718
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 2224.6744
Zero-point vibrational energy (Hartree): 0.168885
Internal energy at 0 K (Hartree): -440.289302
Internal energy at 298.15 K (Hartree): -440.278462
Enthalpy at 298.15 K (Hartree): -440.277518
Free energy at 298.15 K (Hartree): -440.326458
Heat capacity at 298.15 K (cal/mol K): 37.439
Atomization energy at 0 K (kcal/mol): -1877.9135538321
Atomization energy at 298.15 K (kcal/mol): -1888.886176206
Atomization enthalpy at 298.15 K (kcal/mol): -1900.148080229
Atomization free energy at 298.15 K (kcal/mol): -1744.7247685821