Molecule SMILES: N#CCCC12CCC1O2
Rotational constants A, B, C (GHz): 5.53383, 0.75721, 0.72678
Dipole moment mu (Debye): 4.3225
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1541.4622
Zero-point vibrational energy (Hartree): 0.147218
Internal energy at 0 K (Hartree): -401.931368
Internal energy at 298.15 K (Hartree): -401.922771
Enthalpy at 298.15 K (Hartree): -401.921827
Free energy at 298.15 K (Hartree): -401.965564
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -1790.3252201031
Atomization energy at 298.15 K (kcal/mol): -1800.9288671851
Atomization enthalpy at 298.15 K (kcal/mol): -1811.004779198
Atomization free energy at 298.15 K (kcal/mol): -1668.905993657