Molecule SMILES: C#CC1CCC=CC1
Rotational constants A, B, C (GHz): 3.0152, 1.82709, 1.62795
Dipole moment mu (Debye): 0.5947
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 900.7371
Zero-point vibrational energy (Hartree): 0.154902
Internal energy at 0 K (Hartree): -310.654717
Internal energy at 298.15 K (Hartree): -310.647198
Enthalpy at 298.15 K (Hartree): -310.646254
Free energy at 298.15 K (Hartree): -310.686262
Heat capacity at 298.15 K (cal/mol K): 29.399
Atomization energy at 0 K (kcal/mol): -1805.852302799
Atomization energy at 298.15 K (kcal/mol): -1817.1330320921
Atomization enthalpy at 298.15 K (kcal/mol): -1827.209571614
Atomization free energy at 298.15 K (kcal/mol): -1685.775318104