Molecule SMILES: O=C1CC2(CC2)C1C#C
Rotational constants A, B, C (GHz): 2.0416, 1.70753, 1.04343
Dipole moment mu (Debye): 2.7545
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1147.6543
Zero-point vibrational energy (Hartree): 0.133419
Internal energy at 0 K (Hartree): -384.645923
Internal energy at 298.15 K (Hartree): -384.637358
Enthalpy at 298.15 K (Hartree): -384.636414
Free energy at 298.15 K (Hartree): -384.679467
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1760.152704856
Atomization energy at 298.15 K (kcal/mol): -1769.8885069911
Atomization enthalpy at 298.15 K (kcal/mol): -1779.371422999
Atomization free energy at 298.15 K (kcal/mol): -1645.317930347