Molecule SMILES: ON=C1CC2(CC12)C#C
Rotational constants A, B, C (GHz): 4.1896, 0.9817, 0.88283
Dipole moment mu (Debye): 0.5743
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1296.1543
Zero-point vibrational energy (Hartree): 0.122387
Internal energy at 0 K (Hartree): -400.644118
Internal energy at 298.15 K (Hartree): -400.635732
Enthalpy at 298.15 K (Hartree): -400.634788
Free energy at 298.15 K (Hartree): -400.677018
Heat capacity at 298.15 K (cal/mol K): 32.288
Atomization energy at 0 K (kcal/mol): -1610.415879767
Atomization energy at 298.15 K (kcal/mol): -1619.3748257601
Atomization enthalpy at 298.15 K (kcal/mol): -1628.264745763
Atomization free energy at 298.15 K (kcal/mol): -1501.554363429