Molecule SMILES: C#CC12CCC1OCO2
Rotational constants A, B, C (GHz): 2.69536, 1.58662, 1.31017
Dipole moment mu (Debye): 1.4487
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1017.8691
Zero-point vibrational energy (Hartree): 0.135684
Internal energy at 0 K (Hartree): -421.777194
Internal energy at 298.15 K (Hartree): -421.769405
Enthalpy at 298.15 K (Hartree): -421.768461
Free energy at 298.15 K (Hartree): -421.809614
Heat capacity at 298.15 K (cal/mol K): 30.123
Atomization energy at 0 K (kcal/mol): -1705.8505860321
Atomization energy at 298.15 K (kcal/mol): -1716.0727076421
Atomization enthalpy at 298.15 K (kcal/mol): -1725.55562365
Atomization free energy at 298.15 K (kcal/mol): -1590.0544677351