Molecule SMILES: CC(C)C(C#C)C1CC1
Rotational constants A, B, C (GHz): 1.87252, 1.42793, 0.86609
Dipole moment mu (Debye): 0.6163
Isotropic polarizability alpha (Bohr^3): 91.62
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1410.9584
Zero-point vibrational energy (Hartree): 0.203189
Internal energy at 0 K (Hartree): -351.115253
Internal energy at 298.15 K (Hartree): -351.104751
Enthalpy at 298.15 K (Hartree): -351.103807
Free energy at 298.15 K (Hartree): -351.150577
Heat capacity at 298.15 K (cal/mol K): 39.635
Atomization energy at 0 K (kcal/mol): -2190.309496847
Atomization energy at 298.15 K (kcal/mol): -2204.1617580221
Atomization enthalpy at 298.15 K (kcal/mol): -2217.20265006
Atomization free energy at 298.15 K (kcal/mol): -2036.7348267141