Molecule SMILES: N#CC1COC2CC2C1
Rotational constants A, B, C (GHz): 3.69742, 1.16539, 0.98719
Dipole moment mu (Debye): 3.7374
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1189.8061
Zero-point vibrational energy (Hartree): 0.149898
Internal energy at 0 K (Hartree): -401.948979
Internal energy at 298.15 K (Hartree): -401.941258
Enthalpy at 298.15 K (Hartree): -401.940314
Free energy at 298.15 K (Hartree): -401.981342
Heat capacity at 298.15 K (cal/mol K): 29.903
Atomization energy at 0 K (kcal/mol): -1801.376281102
Atomization energy at 298.15 K (kcal/mol): -1812.529626068
Atomization enthalpy at 298.15 K (kcal/mol): -1822.605538081
Atomization free energy at 298.15 K (kcal/mol): -1678.806830659