Molecule SMILES: N#CC1CCCC11CO1
Rotational constants A, B, C (GHz): 2.14488, 1.69562, 1.18422
Dipole moment mu (Debye): 2.8217
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1085.754
Zero-point vibrational energy (Hartree): 0.148692
Internal energy at 0 K (Hartree): -401.959544
Internal energy at 298.15 K (Hartree): -401.95144
Enthalpy at 298.15 K (Hartree): -401.950496
Free energy at 298.15 K (Hartree): -401.993021
Heat capacity at 298.15 K (cal/mol K): 30.511
Atomization energy at 0 K (kcal/mol): -1808.005913687
Atomization energy at 298.15 K (kcal/mol): -1818.9189227061
Atomization enthalpy at 298.15 K (kcal/mol): -1828.994834719
Atomization free energy at 298.15 K (kcal/mol): -1686.13550827