Molecule SMILES: CCC(O)C1COC=N1
Rotational constants A, B, C (GHz): 4.01938, 0.94985, 0.9154
Dipole moment mu (Debye): 1.1135
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1364.2059
Zero-point vibrational energy (Hartree): 0.171384
Internal energy at 0 K (Hartree): -440.303741
Internal energy at 298.15 K (Hartree): -440.294547
Enthalpy at 298.15 K (Hartree): -440.293603
Free energy at 298.15 K (Hartree): -440.338301
Heat capacity at 298.15 K (cal/mol K): 33.532
Atomization energy at 0 K (kcal/mol): -1886.9741562831
Atomization energy at 298.15 K (kcal/mol): -1898.9796584711
Atomization enthalpy at 298.15 K (kcal/mol): -1910.241562494
Atomization free energy at 298.15 K (kcal/mol): -1752.156357669