Molecule SMILES: N#CC12CC1CC1OC21
Rotational constants A, B, C (GHz): 3.27766, 1.42433, 1.26116
Dipole moment mu (Debye): 3.8538
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1011.5503
Zero-point vibrational energy (Hartree): 0.125972
Internal energy at 0 K (Hartree): -400.741552
Internal energy at 298.15 K (Hartree): -400.734551
Enthalpy at 298.15 K (Hartree): -400.733607
Free energy at 298.15 K (Hartree): -400.772894
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1671.5565916731
Atomization energy at 298.15 K (kcal/mol): -1681.3846376311
Atomization enthalpy at 298.15 K (kcal/mol): -1690.274557634
Atomization free energy at 298.15 K (kcal/mol): -1561.717416313