Molecule SMILES: N#CC1(COC1)C1CO1
Rotational constants A, B, C (GHz): 2.10504, 1.67019, 1.12987
Dipole moment mu (Debye): 2.2153
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1082.0591
Zero-point vibrational energy (Hartree): 0.123827
Internal energy at 0 K (Hartree): -437.84171
Internal energy at 298.15 K (Hartree): -437.833424
Enthalpy at 298.15 K (Hartree): -437.83248
Free energy at 298.15 K (Hartree): -437.87544
Heat capacity at 298.15 K (cal/mol K): 29.473
Atomization energy at 0 K (kcal/mol): -1597.730785332
Atomization energy at 298.15 K (kcal/mol): -1606.751854716
Atomization enthalpy at 298.15 K (kcal/mol): -1615.641774719
Atomization free energy at 298.15 K (kcal/mol): -1489.134077792