Molecule SMILES: C#CCC12CC1COC2
Rotational constants A, B, C (GHz): 3.79602, 1.08315, 0.97505
Dipole moment mu (Debye): 1.5459
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1249.0633
Zero-point vibrational energy (Hartree): 0.159237
Internal energy at 0 K (Hartree): -385.848191
Internal energy at 298.15 K (Hartree): -385.839815
Enthalpy at 298.15 K (Hartree): -385.83887
Free energy at 298.15 K (Hartree): -385.88137
Heat capacity at 298.15 K (cal/mol K): 32.312
Atomization energy at 0 K (kcal/mol): -1886.735075354
Atomization energy at 298.15 K (kcal/mol): -1898.3665821781
Atomization enthalpy at 298.15 K (kcal/mol): -1909.034862687
Atomization free energy at 298.15 K (kcal/mol): -1758.3002982881