Molecule SMILES: N#CC1C2COC12C#N
Rotational constants A, B, C (GHz): 2.99766, 1.34035, 1.12167
Dipole moment mu (Debye): 4.486
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2872
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1053.7097
Zero-point vibrational energy (Hartree): 0.089311
Internal energy at 0 K (Hartree): -415.577617
Internal energy at 298.15 K (Hartree): -415.570103
Enthalpy at 298.15 K (Hartree): -415.569159
Free energy at 298.15 K (Hartree): -415.609956
Heat capacity at 298.15 K (cal/mol K): 27.259
Atomization energy at 0 K (kcal/mol): -1420.424352328
Atomization energy at 298.15 K (kcal/mol): -1427.2642004281
Atomization enthalpy at 298.15 K (kcal/mol): -1434.375132416
Atomization free energy at 298.15 K (kcal/mol): -1330.95913918