Molecule SMILES: OC1C2N3C1CC23C#C
Rotational constants A, B, C (GHz): 4.63874, 1.1804, 1.06
Dipole moment mu (Debye): 1.2346
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1116.3647
Zero-point vibrational energy (Hartree): 0.123959
Internal energy at 0 K (Hartree): -400.647248
Internal energy at 298.15 K (Hartree): -400.639696
Enthalpy at 298.15 K (Hartree): -400.638752
Free energy at 298.15 K (Hartree): -400.678987
Heat capacity at 298.15 K (cal/mol K): 29.975
Atomization energy at 0 K (kcal/mol): -1612.379982937
Atomization energy at 298.15 K (kcal/mol): -1621.8622714361
Atomization enthalpy at 298.15 K (kcal/mol): -1630.752191439
Atomization free energy at 298.15 K (kcal/mol): -1502.78992865