Molecule SMILES: N#CCC1OC2CC12
Rotational constants A, B, C (GHz): 6.11529, 1.24996, 1.16778
Dipole moment mu (Debye): 5.4442
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1008.4045
Zero-point vibrational energy (Hartree): 0.119032
Internal energy at 0 K (Hartree): -362.628836
Internal energy at 298.15 K (Hartree): -362.621779
Enthalpy at 298.15 K (Hartree): -362.620835
Free energy at 298.15 K (Hartree): -362.6606
Heat capacity at 298.15 K (cal/mol K): 26.125
Atomization energy at 0 K (kcal/mol): -1504.674338177
Atomization energy at 298.15 K (kcal/mol): -1513.578063378
Atomization enthalpy at 298.15 K (kcal/mol): -1521.875614885
Atomization free energy at 298.15 K (kcal/mol): -1404.22709002