Molecule SMILES: CCC1OC2CC12C#C
Rotational constants A, B, C (GHz): 2.7813, 1.18912, 0.9676
Dipole moment mu (Debye): 0.8532
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1285.8465
Zero-point vibrational energy (Hartree): 0.157212
Internal energy at 0 K (Hartree): -385.820747
Internal energy at 298.15 K (Hartree): -385.811746
Enthalpy at 298.15 K (Hartree): -385.810802
Free energy at 298.15 K (Hartree): -385.854401
Heat capacity at 298.15 K (cal/mol K): 34.281
Atomization energy at 0 K (kcal/mol): -1869.513718358
Atomization energy at 298.15 K (kcal/mol): -1880.7530320571
Atomization enthalpy at 298.15 K (kcal/mol): -1891.421940075
Atomization free energy at 298.15 K (kcal/mol): -1741.377008067