Molecule SMILES: OC12CN3C1C3(C2)C#C
Rotational constants A, B, C (GHz): 4.41023, 1.21818, 1.10341
Dipole moment mu (Debye): 2.4527
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1091.8015
Zero-point vibrational energy (Hartree): 0.123195
Internal energy at 0 K (Hartree): -400.642621
Internal energy at 298.15 K (Hartree): -400.635003
Enthalpy at 298.15 K (Hartree): -400.634059
Free energy at 298.15 K (Hartree): -400.674259
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1609.476498794
Atomization energy at 298.15 K (kcal/mol): -1618.917371699
Atomization enthalpy at 298.15 K (kcal/mol): -1627.807291702
Atomization free energy at 298.15 K (kcal/mol): -1499.823066098