Molecule SMILES: N#CC1OC11CCC1
Rotational constants A, B, C (GHz): 4.33153, 1.4873, 1.285
Dipole moment mu (Debye): 4.0774
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2909
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 950.9209
Zero-point vibrational energy (Hartree): 0.118652
Internal energy at 0 K (Hartree): -362.642656
Internal energy at 298.15 K (Hartree): -362.635424
Enthalpy at 298.15 K (Hartree): -362.63448
Free energy at 298.15 K (Hartree): -362.674419
Heat capacity at 298.15 K (cal/mol K): 26.646
Atomization energy at 0 K (kcal/mol): -1513.346512557
Atomization energy at 298.15 K (kcal/mol): -1522.140423683
Atomization enthalpy at 298.15 K (kcal/mol): -1530.43797519
Atomization free energy at 298.15 K (kcal/mol): -1412.898636891