Molecule SMILES: O=C1CCC=CC1C#C
Rotational constants A, B, C (GHz): 1.99891, 1.74292, 1.26038
Dipole moment mu (Debye): 2.7873
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1067.3364
Zero-point vibrational energy (Hartree): 0.135239
Internal energy at 0 K (Hartree): -384.68241
Internal energy at 298.15 K (Hartree): -384.673971
Enthalpy at 298.15 K (Hartree): -384.673026
Free energy at 298.15 K (Hartree): -384.716209
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1783.0486257391
Atomization energy at 298.15 K (kcal/mol): -1792.8634940081
Atomization enthalpy at 298.15 K (kcal/mol): -1802.345782507
Atomization free energy at 298.15 K (kcal/mol): -1668.373866025