Molecule SMILES: OC(C#C)C1NCC1=O
Rotational constants A, B, C (GHz): 3.21956, 1.08614, 1.00228
Dipole moment mu (Debye): 3.8897
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1213.3475
Zero-point vibrational energy (Hartree): 0.122251
Internal energy at 0 K (Hartree): -437.831745
Internal energy at 298.15 K (Hartree): -437.822906
Enthalpy at 298.15 K (Hartree): -437.821962
Free energy at 298.15 K (Hartree): -437.865784
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -1591.4776581471
Atomization energy at 298.15 K (kcal/mol): -1600.151715054
Atomization enthalpy at 298.15 K (kcal/mol): -1609.041635057
Atomization free energy at 298.15 K (kcal/mol): -1483.074850888