Molecule SMILES: OC(C#C)C1C2CCN12
Rotational constants A, B, C (GHz): 2.88985, 1.2448, 1.03966
Dipole moment mu (Debye): 0.2382
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1190.4499
Zero-point vibrational energy (Hartree): 0.146653
Internal energy at 0 K (Hartree): -401.848129
Internal energy at 298.15 K (Hartree): -401.839388
Enthalpy at 298.15 K (Hartree): -401.838443
Free energy at 298.15 K (Hartree): -401.881976
Heat capacity at 298.15 K (cal/mol K): 32.983
Atomization energy at 0 K (kcal/mol): -1738.091998452
Atomization energy at 298.15 K (kcal/mol): -1748.605284238
Atomization enthalpy at 298.15 K (kcal/mol): -1758.680568742
Atomization free energy at 298.15 K (kcal/mol): -1616.4537713651