Molecule SMILES: N#CCC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.44006, 1.02287, 0.97194
Dipole moment mu (Debye): 4.0508
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1229.4635
Zero-point vibrational energy (Hartree): 0.14971
Internal energy at 0 K (Hartree): -401.945414
Internal energy at 298.15 K (Hartree): -401.937887
Enthalpy at 298.15 K (Hartree): -401.936942
Free energy at 298.15 K (Hartree): -401.977915
Heat capacity at 298.15 K (cal/mol K): 29.071
Atomization energy at 0 K (kcal/mol): -1799.1392115171
Atomization energy at 298.15 K (kcal/mol): -1810.414293229
Atomization enthalpy at 298.15 K (kcal/mol): -1820.489577733
Atomization free energy at 298.15 K (kcal/mol): -1676.656357316