Molecule SMILES: N#CC1COCC11CC1
Rotational constants A, B, C (GHz): 2.09203, 1.77197, 1.17131
Dipole moment mu (Debye): 4.2482
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1085.912
Zero-point vibrational energy (Hartree): 0.148958
Internal energy at 0 K (Hartree): -401.949399
Internal energy at 298.15 K (Hartree): -401.941329
Enthalpy at 298.15 K (Hartree): -401.940385
Free energy at 298.15 K (Hartree): -401.982792
Heat capacity at 298.15 K (cal/mol K): 30.337
Atomization energy at 0 K (kcal/mol): -1801.6398348821
Atomization energy at 298.15 K (kcal/mol): -1812.574179207
Atomization enthalpy at 298.15 K (kcal/mol): -1822.65009122
Atomization free energy at 298.15 K (kcal/mol): -1679.716718709