Molecule SMILES: O=C1C2C3C(C#C)C1N23
Rotational constants A, B, C (GHz): 2.75703, 1.71745, 1.28906
Dipole moment mu (Debye): 2.7714
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 957.3588
Zero-point vibrational energy (Hartree): 0.1006
Internal energy at 0 K (Hartree): -399.464321
Internal energy at 298.15 K (Hartree): -399.457278
Enthalpy at 298.15 K (Hartree): -399.456333
Free energy at 298.15 K (Hartree): -399.495955
Heat capacity at 298.15 K (cal/mol K): 27.219
Atomization energy at 0 K (kcal/mol): -1497.9342640081
Atomization energy at 298.15 K (kcal/mol): -1505.9588491
Atomization enthalpy at 298.15 K (kcal/mol): -1513.662149584
Atomization free energy at 298.15 K (kcal/mol): -1401.6492830481