Molecule SMILES: CCC1(COC=N1)CC
Rotational constants A, B, C (GHz): 2.05443, 1.50041, 1.14882
Dipole moment mu (Debye): 1.276
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1215.0644
Zero-point vibrational energy (Hartree): 0.194087
Internal energy at 0 K (Hartree): -404.374755
Internal energy at 298.15 K (Hartree): -404.365066
Enthalpy at 298.15 K (Hartree): -404.364122
Free energy at 298.15 K (Hartree): -404.409695
Heat capacity at 298.15 K (cal/mol K): 35.717
Atomization energy at 0 K (kcal/mol): -2067.8693132581
Atomization energy at 298.15 K (kcal/mol): -2081.3419314881
Atomization enthalpy at 298.15 K (kcal/mol): -2093.789827521
Atomization free energy at 298.15 K (kcal/mol): -1920.1750299641