Molecule SMILES: CCCCOCC#N
Rotational constants A, B, C (GHz): 10.32543, 0.597, 0.57445
Dipole moment mu (Debye): 4.6937
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1901.0009
Zero-point vibrational energy (Hartree): 0.163616
Internal energy at 0 K (Hartree): -365.068972
Internal energy at 298.15 K (Hartree): -365.059219
Enthalpy at 298.15 K (Hartree): -365.058275
Free energy at 298.15 K (Hartree): -365.104743
Heat capacity at 298.15 K (cal/mol K): 32.83
Atomization energy at 0 K (kcal/mol): -1780.178399573
Atomization energy at 298.15 K (kcal/mol): -1790.944571486
Atomization enthalpy at 298.15 K (kcal/mol): -1801.614107013
Atomization free energy at 298.15 K (kcal/mol): -1655.503656435