Molecule SMILES: N#CCC12CC1CO2
Rotational constants A, B, C (GHz): 5.11389, 1.42225, 1.27716
Dipole moment mu (Debye): 2.7071
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 942.4884
Zero-point vibrational energy (Hartree): 0.118914
Internal energy at 0 K (Hartree): -362.631887
Internal energy at 298.15 K (Hartree): -362.624728
Enthalpy at 298.15 K (Hartree): -362.623783
Free energy at 298.15 K (Hartree): -362.663752
Heat capacity at 298.15 K (cal/mol K): 26.387
Atomization energy at 0 K (kcal/mol): -1506.588868136
Atomization energy at 298.15 K (kcal/mol): -1515.428587419
Atomization enthalpy at 298.15 K (kcal/mol): -1523.725511417
Atomization free energy at 298.15 K (kcal/mol): -1406.204998388