Molecule SMILES: N#CC12CCC1OCO2
Rotational constants A, B, C (GHz): 2.67692, 1.60611, 1.3196
Dipole moment mu (Debye): 4.2765
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 992.1268
Zero-point vibrational energy (Hartree): 0.125359
Internal energy at 0 K (Hartree): -437.882772
Internal energy at 298.15 K (Hartree): -437.875303
Enthalpy at 298.15 K (Hartree): -437.874359
Free energy at 298.15 K (Hartree): -437.915119
Heat capacity at 298.15 K (cal/mol K): 28.089
Atomization energy at 0 K (kcal/mol): -1623.49755989
Atomization energy at 298.15 K (kcal/mol): -1633.031304127
Atomization enthalpy at 298.15 K (kcal/mol): -1641.92122413
Atomization free energy at 298.15 K (kcal/mol): -1514.033007403