Molecule SMILES: CCC1OC=NC1CO
Rotational constants A, B, C (GHz): 2.63551, 1.18527, 0.87804
Dipole moment mu (Debye): 2.4382
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1343.7647
Zero-point vibrational energy (Hartree): 0.171582
Internal energy at 0 K (Hartree): -440.300966
Internal energy at 298.15 K (Hartree): -440.29174
Enthalpy at 298.15 K (Hartree): -440.290796
Free energy at 298.15 K (Hartree): -440.336031
Heat capacity at 298.15 K (cal/mol K): 33.529
Atomization energy at 0 K (kcal/mol): -1885.2328188081
Atomization energy at 298.15 K (kcal/mol): -1897.218240708
Atomization enthalpy at 298.15 K (kcal/mol): -1908.480144731
Atomization free energy at 298.15 K (kcal/mol): -1750.731912239