Molecule SMILES: N#CC1CCOC2CC12
Rotational constants A, B, C (GHz): 3.03266, 1.36785, 1.05835
Dipole moment mu (Debye): 3.402
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1125.9803
Zero-point vibrational energy (Hartree): 0.149792
Internal energy at 0 K (Hartree): -401.951432
Internal energy at 298.15 K (Hartree): -401.943721
Enthalpy at 298.15 K (Hartree): -401.942776
Free energy at 298.15 K (Hartree): -401.983797
Heat capacity at 298.15 K (cal/mol K): 29.822
Atomization energy at 0 K (kcal/mol): -1802.915560679
Atomization energy at 298.15 K (kcal/mol): -1814.075180735
Atomization enthalpy at 298.15 K (kcal/mol): -1824.150465239
Atomization free energy at 298.15 K (kcal/mol): -1680.347365254