Molecule SMILES: N#CC1CCC2OC12
Rotational constants A, B, C (GHz): 4.40188, 1.6789, 1.39311
Dipole moment mu (Debye): 5.0854
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 876.2305
Zero-point vibrational energy (Hartree): 0.120743
Internal energy at 0 K (Hartree): -362.672407
Internal energy at 298.15 K (Hartree): -362.665775
Enthalpy at 298.15 K (Hartree): -362.664831
Free energy at 298.15 K (Hartree): -362.703341
Heat capacity at 298.15 K (cal/mol K): 25.089
Atomization energy at 0 K (kcal/mol): -1532.015532816
Atomization energy at 298.15 K (kcal/mol): -1541.185949342
Atomization enthalpy at 298.15 K (kcal/mol): -1549.483500849
Atomization free energy at 298.15 K (kcal/mol): -1431.047452189