Molecule SMILES: N#CCC12CCC1OC2
Rotational constants A, B, C (GHz): 3.36585, 1.15913, 1.02492
Dipole moment mu (Debye): 3.1344
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1187.0424
Zero-point vibrational energy (Hartree): 0.148071
Internal energy at 0 K (Hartree): -401.929052
Internal energy at 298.15 K (Hartree): -401.920835
Enthalpy at 298.15 K (Hartree): -401.919891
Free energy at 298.15 K (Hartree): -401.962697
Heat capacity at 298.15 K (cal/mol K): 30.373
Atomization energy at 0 K (kcal/mol): -1788.8719092591
Atomization energy at 298.15 K (kcal/mol): -1799.7140097611
Atomization enthalpy at 298.15 K (kcal/mol): -1809.789921774
Atomization free energy at 298.15 K (kcal/mol): -1667.106925354