Molecule SMILES: N#CC12OC1C1CC2C1
Rotational constants A, B, C (GHz): 3.51568, 1.50937, 1.32805
Dipole moment mu (Debye): 4.5039
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 968.1173
Zero-point vibrational energy (Hartree): 0.126472
Internal energy at 0 K (Hartree): -400.712589
Internal energy at 298.15 K (Hartree): -400.706017
Enthalpy at 298.15 K (Hartree): -400.705072
Free energy at 298.15 K (Hartree): -400.743494
Heat capacity at 298.15 K (cal/mol K): 26.722
Atomization energy at 0 K (kcal/mol): -1653.382048506
Atomization energy at 298.15 K (kcal/mol): -1663.479295825
Atomization enthalpy at 298.15 K (kcal/mol): -1672.368588319
Atomization free energy at 298.15 K (kcal/mol): -1543.268651713