Molecule SMILES: O=C1NC2C(CC#C)C12
Rotational constants A, B, C (GHz): 3.05439, 1.16865, 0.99222
Dipole moment mu (Debye): 3.6998
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1196.441
Zero-point vibrational energy (Hartree): 0.123546
Internal energy at 0 K (Hartree): -400.701813
Internal energy at 298.15 K (Hartree): -400.693671
Enthalpy at 298.15 K (Hartree): -400.692727
Free energy at 298.15 K (Hartree): -400.735212
Heat capacity at 298.15 K (cal/mol K): 30.722
Atomization energy at 0 K (kcal/mol): -1646.620011522
Atomization energy at 298.15 K (kcal/mol): -1655.732069711
Atomization enthalpy at 298.15 K (kcal/mol): -1664.621989714
Atomization free energy at 298.15 K (kcal/mol): -1538.071622175