Molecule SMILES: N#CC1CC2(COC2)O1
Rotational constants A, B, C (GHz): 4.68135, 0.97865, 0.93247
Dipole moment mu (Debye): 3.3986
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1242.11
Zero-point vibrational energy (Hartree): 0.123928
Internal energy at 0 K (Hartree): -437.850052
Internal energy at 298.15 K (Hartree): -437.842032
Enthalpy at 298.15 K (Hartree): -437.841088
Free energy at 298.15 K (Hartree): -437.883782
Heat capacity at 298.15 K (cal/mol K): 28.869
Atomization energy at 0 K (kcal/mol): -1602.96546541
Atomization energy at 298.15 K (kcal/mol): -1612.1534521881
Atomization enthalpy at 298.15 K (kcal/mol): -1621.043372191
Atomization free energy at 298.15 K (kcal/mol): -1494.36875787