Molecule SMILES: N#CC1OCC11CCC1
Rotational constants A, B, C (GHz): 2.64021, 1.38671, 1.08182
Dipole moment mu (Debye): 4.458
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1147.3423
Zero-point vibrational energy (Hartree): 0.147985
Internal energy at 0 K (Hartree): -401.926212
Internal energy at 298.15 K (Hartree): -401.917936
Enthalpy at 298.15 K (Hartree): -401.916992
Free energy at 298.15 K (Hartree): -401.959876
Heat capacity at 298.15 K (cal/mol K): 30.465
Atomization energy at 0 K (kcal/mol): -1787.089783699
Atomization energy at 298.15 K (kcal/mol): -1797.89486117
Atomization enthalpy at 298.15 K (kcal/mol): -1807.970773183
Atomization free energy at 298.15 K (kcal/mol): -1665.336722465