Molecule SMILES: N#CCC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 5.14664, 0.78698, 0.73805
Dipole moment mu (Debye): 3.404
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1503.5123
Zero-point vibrational energy (Hartree): 0.147204
Internal energy at 0 K (Hartree): -401.933089
Internal energy at 298.15 K (Hartree): -401.924593
Enthalpy at 298.15 K (Hartree): -401.923648
Free energy at 298.15 K (Hartree): -401.967043
Heat capacity at 298.15 K (cal/mol K): 31.461
Atomization energy at 0 K (kcal/mol): -1791.405163092
Atomization energy at 298.15 K (kcal/mol): -1802.0721885831
Atomization enthalpy at 298.15 K (kcal/mol): -1812.147473087
Atomization free energy at 298.15 K (kcal/mol): -1669.834079468