Molecule SMILES: N#CC12CCC1OCC2
Rotational constants A, B, C (GHz): 2.63417, 1.53113, 1.27722
Dipole moment mu (Debye): 3.9339
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1043.9279
Zero-point vibrational energy (Hartree): 0.149819
Internal energy at 0 K (Hartree): -401.96262
Internal energy at 298.15 K (Hartree): -401.954986
Enthalpy at 298.15 K (Hartree): -401.954041
Free energy at 298.15 K (Hartree): -401.994901
Heat capacity at 298.15 K (cal/mol K): 29.519
Atomization energy at 0 K (kcal/mol): -1809.9361313711
Atomization energy at 298.15 K (kcal/mol): -1821.1440696201
Atomization enthalpy at 298.15 K (kcal/mol): -1831.219354124
Atomization free energy at 298.15 K (kcal/mol): -1687.3152251901