Molecule SMILES: N#CC12CC3OC1CC23
Rotational constants A, B, C (GHz): 3.36556, 1.59851, 1.38041
Dipole moment mu (Debye): 3.3522
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 938.9081
Zero-point vibrational energy (Hartree): 0.126745
Internal energy at 0 K (Hartree): -400.721423
Internal energy at 298.15 K (Hartree): -400.71495
Enthalpy at 298.15 K (Hartree): -400.714006
Free energy at 298.15 K (Hartree): -400.752209
Heat capacity at 298.15 K (cal/mol K): 26.374
Atomization energy at 0 K (kcal/mol): -1658.925463012
Atomization energy at 298.15 K (kcal/mol): -1669.084833722
Atomization enthalpy at 298.15 K (kcal/mol): -1677.974753725
Atomization free energy at 298.15 K (kcal/mol): -1548.737392648