Molecule SMILES: CCC(C)C#CC1CC1
Rotational constants A, B, C (GHz): 4.42965, 0.58652, 0.54442
Dipole moment mu (Debye): 0.1364
Isotropic polarizability alpha (Bohr^3): 98.28
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 2141.6612
Zero-point vibrational energy (Hartree): 0.204234
Internal energy at 0 K (Hartree): -351.127272
Internal energy at 298.15 K (Hartree): -351.116467
Enthalpy at 298.15 K (Hartree): -351.115523
Free energy at 298.15 K (Hartree): -351.164957
Heat capacity at 298.15 K (cal/mol K): 38.842
Atomization energy at 0 K (kcal/mol): -2197.851527518
Atomization energy at 298.15 K (kcal/mol): -2211.5136534661
Atomization enthalpy at 298.15 K (kcal/mol): -2224.554545504
Atomization free energy at 298.15 K (kcal/mol): -2045.7584061341