Molecule SMILES: ON=C1CC2CC12C#C
Rotational constants A, B, C (GHz): 2.57197, 1.36423, 0.98626
Dipole moment mu (Debye): 1.3162
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1184.3361
Zero-point vibrational energy (Hartree): 0.122358
Internal energy at 0 K (Hartree): -400.642556
Internal energy at 298.15 K (Hartree): -400.634138
Enthalpy at 298.15 K (Hartree): -400.633194
Free energy at 298.15 K (Hartree): -400.675459
Heat capacity at 298.15 K (cal/mol K): 32.296
Atomization energy at 0 K (kcal/mol): -1609.435710709
Atomization energy at 298.15 K (kcal/mol): -1618.374576414
Atomization enthalpy at 298.15 K (kcal/mol): -1627.264496417
Atomization free energy at 298.15 K (kcal/mol): -1500.576076898