Molecule SMILES: CN=COC1CCCC1
Rotational constants A, B, C (GHz): 4.22809, 0.76033, 0.72771
Dipole moment mu (Debye): 2.7983
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1684.8052
Zero-point vibrational energy (Hartree): 0.194363
Internal energy at 0 K (Hartree): -404.364035
Internal energy at 298.15 K (Hartree): -404.354358
Enthalpy at 298.15 K (Hartree): -404.353414
Free energy at 298.15 K (Hartree): -404.400222
Heat capacity at 298.15 K (cal/mol K): 34.69
Atomization energy at 0 K (kcal/mol): -2061.142416778
Atomization energy at 298.15 K (kcal/mol): -2074.622565116
Atomization enthalpy at 298.15 K (kcal/mol): -2087.070461149
Atomization free energy at 298.15 K (kcal/mol): -1914.230637207