Molecule SMILES: C#CC12OCC1C1CC21
Rotational constants A, B, C (GHz): 2.98237, 1.60834, 1.3181
Dipole moment mu (Debye): 1.962
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 999.753
Zero-point vibrational energy (Hartree): 0.135543
Internal energy at 0 K (Hartree): -384.589736
Internal energy at 298.15 K (Hartree): -384.582348
Enthalpy at 298.15 K (Hartree): -384.581404
Free energy at 298.15 K (Hartree): -384.621261
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1724.8948566731
Atomization energy at 298.15 K (kcal/mol): -1735.3692369011
Atomization enthalpy at 298.15 K (kcal/mol): -1744.852152909
Atomization free energy at 298.15 K (kcal/mol): -1608.793141493