Molecule SMILES: N#CC12CCC(C1)OC2
Rotational constants A, B, C (GHz): 3.27461, 1.42367, 1.27384
Dipole moment mu (Debye): 3.4407
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1026.9104
Zero-point vibrational energy (Hartree): 0.150904
Internal energy at 0 K (Hartree): -401.97933
Internal energy at 298.15 K (Hartree): -401.972126
Enthalpy at 298.15 K (Hartree): -401.971182
Free energy at 298.15 K (Hartree): -402.010851
Heat capacity at 298.15 K (cal/mol K): 28.728
Atomization energy at 0 K (kcal/mol): -1820.421806761
Atomization energy at 298.15 K (kcal/mol): -1831.8995738801
Atomization enthalpy at 298.15 K (kcal/mol): -1841.975485893
Atomization free energy at 298.15 K (kcal/mol): -1697.32399374