Molecule SMILES: N#CC1COCC2CC12
Rotational constants A, B, C (GHz): 2.75532, 1.51991, 1.20393
Dipole moment mu (Debye): 4.7273
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1059.8316
Zero-point vibrational energy (Hartree): 0.15034
Internal energy at 0 K (Hartree): -401.952138
Internal energy at 298.15 K (Hartree): -401.94455
Enthalpy at 298.15 K (Hartree): -401.943606
Free energy at 298.15 K (Hartree): -401.984396
Heat capacity at 298.15 K (cal/mol K): 29.399
Atomization energy at 0 K (kcal/mol): -1803.358582033
Atomization energy at 298.15 K (kcal/mol): -1814.595385696
Atomization enthalpy at 298.15 K (kcal/mol): -1824.671297709
Atomization free energy at 298.15 K (kcal/mol): -1680.723243145