Molecule SMILES: O=CC1CCOC=N1
Rotational constants A, B, C (GHz): 4.60952, 1.53248, 1.22697
Dipole moment mu (Debye): 2.4527
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 938.1934
Zero-point vibrational energy (Hartree): 0.119703
Internal energy at 0 K (Hartree): -399.819755
Internal energy at 298.15 K (Hartree): -399.812648
Enthalpy at 298.15 K (Hartree): -399.811704
Free energy at 298.15 K (Hartree): -399.851686
Heat capacity at 298.15 K (cal/mol K): 25.586
Atomization energy at 0 K (kcal/mol): -1487.801876185
Atomization energy at 298.15 K (kcal/mol): -1496.6735984271
Atomization enthalpy at 298.15 K (kcal/mol): -1504.971149934
Atomization free energy at 298.15 K (kcal/mol): -1387.203398359