Molecule SMILES: N#CCC1OCC=C1
Rotational constants A, B, C (GHz): 5.66015, 1.28106, 1.10822
Dipole moment mu (Debye): 5.5125
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1029.7533
Zero-point vibrational energy (Hartree): 0.119341
Internal energy at 0 K (Hartree): -362.678078
Internal energy at 298.15 K (Hartree): -362.670716
Enthalpy at 298.15 K (Hartree): -362.669772
Free energy at 298.15 K (Hartree): -362.710501
Heat capacity at 298.15 K (cal/mol K): 26.269
Atomization energy at 0 K (kcal/mol): -1535.574136355
Atomization energy at 298.15 K (kcal/mol): -1544.2864713111
Atomization enthalpy at 298.15 K (kcal/mol): -1552.584022818
Atomization free energy at 298.15 K (kcal/mol): -1435.540416629