Molecule SMILES: N#CCC1OCC2CC12
Rotational constants A, B, C (GHz): 4.13307, 1.05317, 0.92222
Dipole moment mu (Debye): 5.4629
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1259.9583
Zero-point vibrational energy (Hartree): 0.149185
Internal energy at 0 K (Hartree): -401.95798
Internal energy at 298.15 K (Hartree): -401.950072
Enthalpy at 298.15 K (Hartree): -401.949127
Free energy at 298.15 K (Hartree): -401.990918
Heat capacity at 298.15 K (cal/mol K): 29.939
Atomization energy at 0 K (kcal/mol): -1807.024489611
Atomization energy at 298.15 K (kcal/mol): -1818.060490394
Atomization enthalpy at 298.15 K (kcal/mol): -1828.135774898
Atomization free energy at 298.15 K (kcal/mol): -1684.815856843