Molecule SMILES: OCC1NCC1(O)C#C
Rotational constants A, B, C (GHz): 2.91098, 1.08472, 1.02796
Dipole moment mu (Debye): 3.7398
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1240.3001
Zero-point vibrational energy (Hartree): 0.145802
Internal energy at 0 K (Hartree): -439.01055
Internal energy at 298.15 K (Hartree): -439.000912
Enthalpy at 298.15 K (Hartree): -438.999968
Free energy at 298.15 K (Hartree): -439.045278
Heat capacity at 298.15 K (cal/mol K): 35.366
Atomization energy at 0 K (kcal/mol): -1703.3367849781
Atomization energy at 298.15 K (kcal/mol): -1713.2865676821
Atomization enthalpy at 298.15 K (kcal/mol): -1723.3624796951
Atomization free energy at 298.15 K (kcal/mol): -1581.995369648