Molecule SMILES: N#CCCC1C2COC12
Rotational constants A, B, C (GHz): 4.45708, 0.78453, 0.75735
Dipole moment mu (Debye): 5.0759
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1504.1688
Zero-point vibrational energy (Hartree): 0.147942
Internal energy at 0 K (Hartree): -401.915768
Internal energy at 298.15 K (Hartree): -401.907342
Enthalpy at 298.15 K (Hartree): -401.906397
Free energy at 298.15 K (Hartree): -401.950111
Heat capacity at 298.15 K (cal/mol K): 30.7
Atomization energy at 0 K (kcal/mol): -1780.5360797031
Atomization energy at 298.15 K (kcal/mol): -1791.2470308241
Atomization enthalpy at 298.15 K (kcal/mol): -1801.322315328
Atomization free energy at 298.15 K (kcal/mol): -1659.20909708