Molecule SMILES: N#CC12CCC3OC1C23
Rotational constants A, B, C (GHz): 3.64456, 1.4723, 1.24773
Dipole moment mu (Debye): 3.8721
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 990.9191
Zero-point vibrational energy (Hartree): 0.126373
Internal energy at 0 K (Hartree): -400.731772
Internal energy at 298.15 K (Hartree): -400.724961
Enthalpy at 298.15 K (Hartree): -400.724017
Free energy at 298.15 K (Hartree): -400.762944
Heat capacity at 298.15 K (cal/mol K): 27.053
Atomization energy at 0 K (kcal/mol): -1665.419553653
Atomization energy at 298.15 K (kcal/mol): -1675.3668263211
Atomization enthalpy at 298.15 K (kcal/mol): -1684.256746324
Atomization free energy at 298.15 K (kcal/mol): -1555.473701763