Molecule SMILES: N#CCC1CCOC=N1
Rotational constants A, B, C (GHz): 4.25472, 0.96804, 0.83167
Dipole moment mu (Debye): 5.7322
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1331.5081
Zero-point vibrational energy (Hartree): 0.138007
Internal energy at 0 K (Hartree): -418.037919
Internal energy at 298.15 K (Hartree): -418.029851
Enthalpy at 298.15 K (Hartree): -418.028907
Free energy at 298.15 K (Hartree): -418.071232
Heat capacity at 298.15 K (cal/mol K): 29.534
Atomization energy at 0 K (kcal/mol): -1708.582760218
Atomization energy at 298.15 K (kcal/mol): -1718.6291793081
Atomization enthalpy at 298.15 K (kcal/mol): -1728.112095316
Atomization free energy at 298.15 K (kcal/mol): -1592.986817292