Molecule SMILES: CCC1(O)C(C)C1C#C
Rotational constants A, B, C (GHz): 1.83074, 1.46095, 1.10612
Dipole moment mu (Debye): 0.8464
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1250.8411
Zero-point vibrational energy (Hartree): 0.179026
Internal energy at 0 K (Hartree): -387.051855
Internal energy at 298.15 K (Hartree): -387.041296
Enthalpy at 298.15 K (Hartree): -387.040352
Free energy at 298.15 K (Hartree): -387.086852
Heat capacity at 298.15 K (cal/mol K): 39.467
Atomization energy at 0 K (kcal/mol): -2014.193448416
Atomization energy at 298.15 K (kcal/mol): -2026.232208581
Atomization enthalpy at 298.15 K (kcal/mol): -2038.087108609
Atomization free energy at 298.15 K (kcal/mol): -1873.52852094