Molecule SMILES: CC(=N)OCCCC=O
Rotational constants A, B, C (GHz): 6.41895, 0.49513, 0.47006
Dipole moment mu (Debye): 3.3577
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 2263.2343
Zero-point vibrational energy (Hartree): 0.167933
Internal energy at 0 K (Hartree): -440.308908
Internal energy at 298.15 K (Hartree): -440.29817
Enthalpy at 298.15 K (Hartree): -440.297225
Free energy at 298.15 K (Hartree): -440.346857
Heat capacity at 298.15 K (cal/mol K): 36.112
Atomization energy at 0 K (kcal/mol): -1890.216495286
Atomization energy at 298.15 K (kcal/mol): -1901.253123578
Atomization enthalpy at 298.15 K (kcal/mol): -1912.514400092
Atomization free energy at 298.15 K (kcal/mol): -1757.525324673