Molecule SMILES: N#CCCOCC1CN1
Rotational constants A, B, C (GHz): 8.45258, 0.50817, 0.49682
Dipole moment mu (Debye): 3.3594
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 2135.3514
Zero-point vibrational energy (Hartree): 0.158711
Internal energy at 0 K (Hartree): -419.180531
Internal energy at 298.15 K (Hartree): -419.170791
Enthalpy at 298.15 K (Hartree): -419.169847
Free energy at 298.15 K (Hartree): -419.216988
Heat capacity at 298.15 K (cal/mol K): 33.423
Atomization energy at 0 K (kcal/mol): -1797.730453812
Atomization energy at 298.15 K (kcal/mol): -1808.504783342
Atomization enthalpy at 298.15 K (kcal/mol): -1819.17369136
Atomization free energy at 298.15 K (kcal/mol): -1670.73643741