Molecule SMILES: N#CC12CC(C1)OCO2
Rotational constants A, B, C (GHz): 3.62876, 1.42028, 1.22984
Dipole moment mu (Debye): 3.7194
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1002.7426
Zero-point vibrational energy (Hartree): 0.125951
Internal energy at 0 K (Hartree): -437.867733
Internal energy at 298.15 K (Hartree): -437.86071
Enthalpy at 298.15 K (Hartree): -437.859765
Free energy at 298.15 K (Hartree): -437.899031
Heat capacity at 298.15 K (cal/mol K): 27.818
Atomization energy at 0 K (kcal/mol): -1614.060452039
Atomization energy at 298.15 K (kcal/mol): -1623.87406529
Atomization enthalpy at 298.15 K (kcal/mol): -1632.763357784
Atomization free energy at 298.15 K (kcal/mol): -1503.937642611