Molecule SMILES: COC=NC1CCC1
Rotational constants A, B, C (GHz): 6.39694, 0.90105, 0.83849
Dipole moment mu (Debye): 2.8059
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1406.8995
Zero-point vibrational energy (Hartree): 0.164764
Internal energy at 0 K (Hartree): -365.042941
Internal energy at 298.15 K (Hartree): -365.034152
Enthalpy at 298.15 K (Hartree): -365.033207
Free energy at 298.15 K (Hartree): -365.077291
Heat capacity at 298.15 K (cal/mol K): 30.859
Atomization energy at 0 K (kcal/mol): -1763.843712794
Atomization energy at 298.15 K (kcal/mol): -1775.214803383
Atomization enthalpy at 298.15 K (kcal/mol): -1785.883711401
Atomization free energy at 298.15 K (kcal/mol): -1638.277279367