Molecule SMILES: CCCOC=NCC
Rotational constants A, B, C (GHz): 4.74716, 0.75701, 0.69675
Dipole moment mu (Debye): 2.9121
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1710.444
Zero-point vibrational energy (Hartree): 0.186649
Internal energy at 0 K (Hartree): -366.265207
Internal energy at 298.15 K (Hartree): -366.25513
Enthalpy at 298.15 K (Hartree): -366.254186
Free energy at 298.15 K (Hartree): -366.301282
Heat capacity at 298.15 K (cal/mol K): 34.96
Atomization energy at 0 K (kcal/mol): -1902.975008274
Atomization energy at 298.15 K (kcal/mol): -1915.314972759
Atomization enthalpy at 298.15 K (kcal/mol): -1927.170500296
Atomization free energy at 298.15 K (kcal/mol): -1765.1200661