Molecule SMILES: N#CC#CC12CCC1O2
Rotational constants A, B, C (GHz): 6.29961, 0.7212, 0.68763
Dipole moment mu (Debye): 5.2501
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1560.8868
Zero-point vibrational energy (Hartree): 0.100525
Internal energy at 0 K (Hartree): -399.495291
Internal energy at 298.15 K (Hartree): -399.487481
Enthalpy at 298.15 K (Hartree): -399.486537
Free energy at 298.15 K (Hartree): -399.528308
Heat capacity at 298.15 K (cal/mol K): 28.505
Atomization energy at 0 K (kcal/mol): -1517.368217738
Atomization energy at 298.15 K (kcal/mol): -1524.9115034271
Atomization enthalpy at 298.15 K (kcal/mol): -1532.61543142
Atomization free energy at 298.15 K (kcal/mol): -1421.951081725