Molecule SMILES: CCCCOC=NC
Rotational constants A, B, C (GHz): 13.88217, 0.55653, 0.5441
Dipole moment mu (Debye): 2.9309
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 2093.1177
Zero-point vibrational energy (Hartree): 0.186275
Internal energy at 0 K (Hartree): -366.266035
Internal energy at 298.15 K (Hartree): -366.255621
Enthalpy at 298.15 K (Hartree): -366.254677
Free energy at 298.15 K (Hartree): -366.303007
Heat capacity at 298.15 K (cal/mol K): 34.993
Atomization energy at 0 K (kcal/mol): -1903.494585726
Atomization energy at 298.15 K (kcal/mol): -1915.6230796781
Atomization enthalpy at 298.15 K (kcal/mol): -1927.478607215
Atomization free energy at 298.15 K (kcal/mol): -1766.202519125