Molecule SMILES: N#CCCC1C2CC1O2
Rotational constants A, B, C (GHz): 5.74764, 0.71151, 0.69905
Dipole moment mu (Debye): 2.3334
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1584.3286
Zero-point vibrational energy (Hartree): 0.147769
Internal energy at 0 K (Hartree): -401.888877
Internal energy at 298.15 K (Hartree): -401.880664
Enthalpy at 298.15 K (Hartree): -401.87972
Free energy at 298.15 K (Hartree): -401.922831
Heat capacity at 298.15 K (cal/mol K): 30.377
Atomization energy at 0 K (kcal/mol): -1763.661735184
Atomization energy at 298.15 K (kcal/mol): -1774.5063457221
Atomization enthalpy at 298.15 K (kcal/mol): -1784.582257735
Atomization free energy at 298.15 K (kcal/mol): -1642.09065156