Molecule SMILES: CC1=CCC(=O)C1C#C
Rotational constants A, B, C (GHz): 1.94207, 1.82145, 1.03012
Dipole moment mu (Debye): 2.84
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1159.0964
Zero-point vibrational energy (Hartree): 0.13367
Internal energy at 0 K (Hartree): -384.692033
Internal energy at 298.15 K (Hartree): -384.683155
Enthalpy at 298.15 K (Hartree): -384.682211
Free energy at 298.15 K (Hartree): -384.726135
Heat capacity at 298.15 K (cal/mol K): 32.906
Atomization energy at 0 K (kcal/mol): -1789.087144846
Atomization energy at 298.15 K (kcal/mol): -1798.6265366641
Atomization enthalpy at 298.15 K (kcal/mol): -1808.109452672
Atomization free energy at 298.15 K (kcal/mol): -1674.6025203591