Molecule SMILES: N#CCOC1CCCO1
Rotational constants A, B, C (GHz): 4.35352, 0.821, 0.79008
Dipole moment mu (Debye): 4.5424
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1470.6867
Zero-point vibrational energy (Hartree): 0.148371
Internal energy at 0 K (Hartree): -439.099062
Internal energy at 298.15 K (Hartree): -439.090367
Enthalpy at 298.15 K (Hartree): -439.089423
Free energy at 298.15 K (Hartree): -439.134026
Heat capacity at 298.15 K (cal/mol K): 30.748
Atomization energy at 0 K (kcal/mol): -1758.878861586
Atomization energy at 298.15 K (kcal/mol): -1769.420385277
Atomization enthalpy at 298.15 K (kcal/mol): -1779.49629729
Atomization free energy at 298.15 K (kcal/mol): -1637.68553838