Molecule SMILES: CC#CC1(C)CCC=C1
Rotational constants A, B, C (GHz): 3.20087, 0.91702, 0.87855
Dipole moment mu (Debye): 0.1318
Isotropic polarizability alpha (Bohr^3): 93.73
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1484.3727
Zero-point vibrational energy (Hartree): 0.181528
Internal energy at 0 K (Hartree): -349.950103
Internal energy at 298.15 K (Hartree): -349.940182
Enthalpy at 298.15 K (Hartree): -349.939238
Free energy at 298.15 K (Hartree): -349.98607
Heat capacity at 298.15 K (cal/mol K): 36.113
Atomization energy at 0 K (kcal/mol): -2087.0190054111
Atomization energy at 298.15 K (kcal/mol): -2099.4587438271
Atomization enthalpy at 298.15 K (kcal/mol): -2111.313643855
Atomization free energy at 298.15 K (kcal/mol): -1947.218785337