Molecule SMILES: N#CCCC1CCO1
Rotational constants A, B, C (GHz): 6.97318, 0.88778, 0.84679
Dipole moment mu (Debye): 4.8033
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1327.5358
Zero-point vibrational energy (Hartree): 0.142447
Internal energy at 0 K (Hartree): -363.862769
Internal energy at 298.15 K (Hartree): -363.854582
Enthalpy at 298.15 K (Hartree): -363.853638
Free energy at 298.15 K (Hartree): -363.896613
Heat capacity at 298.15 K (cal/mol K): 28.457
Atomization energy at 0 K (kcal/mol): -1651.12678116
Atomization energy at 298.15 K (kcal/mol): -1661.098526679
Atomization enthalpy at 298.15 K (kcal/mol): -1670.582070196
Atomization free energy at 298.15 K (kcal/mol): -1538.613789951