Molecule SMILES: OCC#CC1NCC1O
Rotational constants A, B, C (GHz): 4.10211, 0.69634, 0.63245
Dipole moment mu (Debye): 2.521
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1752.7349
Zero-point vibrational energy (Hartree): 0.14658
Internal energy at 0 K (Hartree): -439.011852
Internal energy at 298.15 K (Hartree): -439.002016
Enthalpy at 298.15 K (Hartree): -439.001072
Free energy at 298.15 K (Hartree): -439.04862
Heat capacity at 298.15 K (cal/mol K): 34.396
Atomization energy at 0 K (kcal/mol): -1704.153801696
Atomization energy at 298.15 K (kcal/mol): -1713.979337618
Atomization enthalpy at 298.15 K (kcal/mol): -1724.055249631
Atomization free energy at 298.15 K (kcal/mol): -1584.0925047261