Molecule SMILES: O=CC1CCCOC=N1
Rotational constants A, B, C (GHz): 3.2481, 1.1778, 0.90296
Dipole moment mu (Debye): 2.863
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1249.7456
Zero-point vibrational energy (Hartree): 0.147972
Internal energy at 0 K (Hartree): -439.100125
Internal energy at 298.15 K (Hartree): -439.091775
Enthalpy at 298.15 K (Hartree): -439.090831
Free energy at 298.15 K (Hartree): -439.133872
Heat capacity at 298.15 K (cal/mol K): 30.592
Atomization energy at 0 K (kcal/mol): -1759.5459036531
Atomization energy at 298.15 K (kcal/mol): -1770.303917949
Atomization enthalpy at 298.15 K (kcal/mol): -1780.379829962
Atomization free energy at 298.15 K (kcal/mol): -1637.5889019941