Molecule SMILES: N#CC12OC1C1CCC21
Rotational constants A, B, C (GHz): 4.04444, 1.29616, 1.17904
Dipole moment mu (Debye): 4.3678
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1051.5702
Zero-point vibrational energy (Hartree): 0.124938
Internal energy at 0 K (Hartree): -400.697621
Internal energy at 298.15 K (Hartree): -400.690495
Enthalpy at 298.15 K (Hartree): -400.68955
Free energy at 298.15 K (Hartree): -400.729193
Heat capacity at 298.15 K (cal/mol K): 27.888
Atomization energy at 0 K (kcal/mol): -1643.9894937941
Atomization energy at 298.15 K (kcal/mol): -1653.739101127
Atomization enthalpy at 298.15 K (kcal/mol): -1662.628393621
Atomization free energy at 298.15 K (kcal/mol): -1534.294645504