Molecule SMILES: N#CCCC1CC2OC12
Rotational constants A, B, C (GHz): 4.96974, 0.74365, 0.71189
Dipole moment mu (Debye): 5.2433
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1558.4213
Zero-point vibrational energy (Hartree): 0.147534
Internal energy at 0 K (Hartree): -401.924442
Internal energy at 298.15 K (Hartree): -401.916002
Enthalpy at 298.15 K (Hartree): -401.915058
Free energy at 298.15 K (Hartree): -401.95849
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1785.979092769
Atomization energy at 298.15 K (kcal/mol): -1796.6812587641
Atomization enthalpy at 298.15 K (kcal/mol): -1806.757170777
Atomization free energy at 298.15 K (kcal/mol): -1664.466994991