Molecule SMILES: OC12CN3CC1C23C#C
Rotational constants A, B, C (GHz): 2.49676, 1.69941, 1.31425
Dipole moment mu (Debye): 2.7431
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1001.6044
Zero-point vibrational energy (Hartree): 0.123499
Internal energy at 0 K (Hartree): -400.629384
Internal energy at 298.15 K (Hartree): -400.621666
Enthalpy at 298.15 K (Hartree): -400.620722
Free energy at 298.15 K (Hartree): -400.661258
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -1601.170162161
Atomization energy at 298.15 K (kcal/mol): -1610.548284166
Atomization enthalpy at 298.15 K (kcal/mol): -1619.438204169
Atomization free energy at 298.15 K (kcal/mol): -1491.664821589