Molecule SMILES: N#CC1C2CC2C2OC12
Rotational constants A, B, C (GHz): 2.95545, 1.62607, 1.31411
Dipole moment mu (Debye): 5.1665
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 970.9615
Zero-point vibrational energy (Hartree): 0.126154
Internal energy at 0 K (Hartree): -400.733926
Internal energy at 298.15 K (Hartree): -400.726989
Enthalpy at 298.15 K (Hartree): -400.726045
Free energy at 298.15 K (Hartree): -400.765387
Heat capacity at 298.15 K (cal/mol K): 27.335
Atomization energy at 0 K (kcal/mol): -1666.771208039
Atomization energy at 298.15 K (kcal/mol): -1676.6394145731
Atomization enthalpy at 298.15 K (kcal/mol): -1685.529334576
Atomization free energy at 298.15 K (kcal/mol): -1557.00670625