Molecule SMILES: O=CC(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.35207, 1.84852, 1.10637
Dipole moment mu (Debye): 2.3972
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1053.5625
Zero-point vibrational energy (Hartree): 0.127805
Internal energy at 0 K (Hartree): -346.560184
Internal energy at 298.15 K (Hartree): -346.551648
Enthalpy at 298.15 K (Hartree): -346.550704
Free energy at 298.15 K (Hartree): -346.594017
Heat capacity at 298.15 K (cal/mol K): 30.375
Atomization energy at 0 K (kcal/mol): -1610.198761653
Atomization energy at 298.15 K (kcal/mol): -1619.063581296
Atomization enthalpy at 298.15 K (kcal/mol): -1627.954128808
Atomization free energy at 298.15 K (kcal/mol): -1504.6724556501