Molecule SMILES: O=C1NCC(CC#C)N1
Rotational constants A, B, C (GHz): 3.08427, 1.14188, 0.91612
Dipole moment mu (Debye): 3.9963
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1255.0211
Zero-point vibrational energy (Hartree): 0.137243
Internal energy at 0 K (Hartree): -418.026422
Internal energy at 298.15 K (Hartree): -418.017985
Enthalpy at 298.15 K (Hartree): -418.017041
Free energy at 298.15 K (Hartree): -418.059879
Heat capacity at 298.15 K (cal/mol K): 31.723
Atomization energy at 0 K (kcal/mol): -1701.3682892451
Atomization energy at 298.15 K (kcal/mol): -1711.1831575141
Atomization enthalpy at 298.15 K (kcal/mol): -1720.666073522
Atomization free energy at 298.15 K (kcal/mol): -1585.8627076151